1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one

C266H308ClF5N6O10 — CID 158676765

IUPAC1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1cc(C#N)c2ccccc2c1.CC(C)(C)c1cc(C(N)=O)c2ccccc2c1.CC(C)(C)c1cc(CN)c2ccccc2c1.CC(C)(C)c1cc(CO)c2ccccc2c1.CC(C)(C)c1cc(F)c2ccccc2c1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)nc1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(Oc2ccc(F)cc2)c1.CC(C)(C)c1cccc(Oc2ccccc2)c1.CNC(=O)c1cc(C(C)(C)C)cc2ccccc12.COc1ccc(C(C)(C)C)c(OC)c1.COc1ccc2cc(C(C)(C)C)ccc2c1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C17H20.C16H17FO.C16H19NO.2C16H18O.2C16H18.C15H17NO.C15H17N.C15H19N.C15H15N.C15H17N.2C15H18O.C14H15F.C12H13F3O.C12H18O2.C10H13Cl/c1-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,3)4;1-16(2,3)12-5-4-6-15(11-12)18-14-9-7-13(17)8-10-14;1-16(2,3)12-9-11-7-5-6-8-13(11)14(10-12)15(18)17-4;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)11-8-10-6-4-5-7-12(10)13(9-11)14(16)17;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;1-15(2,3)13-7-5-12-10-14(16-4)8-6-11(12)9-13;1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-14(2,3)11-8-10-6-4-5-7-12(10)13(15)9-11;1-11(2,3)10(16)8-4-6-9(7-5-8)12(13,14)15;1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-10(2,3)8-5-4-6-9(11)7-8/h5-12H,1-4H3;4-11H,1-3H3;5-10H,1-4H3,(H,17,18);2*4-12H,1-3H3;2*4-12H,1-3H3;4-9H,1-3H3,(H2,16,17);4-11H,1-3H3;4-9H,10,16H2,1-3H3;4-9H,1-3H3;4-11H,1-3H3;5-10H,1-4H3;4-9,16H,10H2,1-3H3;4-9H,1-3H3;4-7H,1-3H3;6-8H,1-5H3;4-7H,1-3H3
InChIKeyIEPSQDYZIYWWGK-UHFFFAOYSA-N
MW3879.86 g/mol
LogP73.79
Rot. Bonds19

About 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one

1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 158676765) has the molecular formula C266H308ClF5N6O10 and a molecular weight of 3879.86 g/mol. Its IUPAC name is 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID158676765
Molecular FormulaC266H308ClF5N6O10
Molecular Weight3879.86 g/mol
Exact Mass3876.34
IUPAC Name1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1cc(C#N)c2ccccc2c1.CC(C)(C)c1cc(C(N)=O)c2ccccc2c1.CC(C)(C)c1cc(CN)c2ccccc2c1.CC(C)(C)c1cc(CO)c2ccccc2c1.CC(C)(C)c1cc(F)c2ccccc2c1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)nc1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(Oc2ccc(F)cc2)c1.CC(C)(C)c1cccc(Oc2ccccc2)c1.CNC(=O)c1cc(C(C)(C)C)cc2ccccc12.COc1ccc(C(C)(C)C)c(OC)c1.COc1ccc2cc(C(C)(C)C)ccc2c1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C17H20.C16H17FO.C16H19NO.2C16H18O.2C16H18.C15H17NO.C15H17N.C15H19N.C15H15N.C15H17N.2C15H18O.C14H15F.C12H13F3O.C12H18O2.C10H13Cl/c1-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,3)4;1-16(2,3)12-5-4-6-15(11-12)18-14-9-7-13(17)8-10-14;1-16(2,3)12-9-11-7-5-6-8-13(11)14(10-12)15(18)17-4;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)11-8-10-6-4-5-7-12(10)13(9-11)14(16)17;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;1-15(2,3)13-7-5-12-10-14(16-4)8-6-11(12)9-13;1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-14(2,3)11-8-10-6-4-5-7-12(10)13(15)9-11;1-11(2,3)10(16)8-4-6-9(7-5-8)12(13,14)15;1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-10(2,3)8-5-4-6-9(11)7-8/h5-12H,1-4H3;4-11H,1-3H3;5-10H,1-4H3,(H,17,18);2*4-12H,1-3H3;2*4-12H,1-3H3;4-9H,1-3H3,(H2,16,17);4-11H,1-3H3;4-9H,10,16H2,1-3H3;4-9H,1-3H3;4-11H,1-3H3;5-10H,1-4H3;4-9,16H,10H2,1-3H3;4-9H,1-3H3;4-7H,1-3H3;6-8H,1-5H3;4-7H,1-3H3
InChIKeyIEPSQDYZIYWWGK-UHFFFAOYSA-N
XLogP73.79
TPSA240.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003879.86
LogP ≤ 573.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Related Compounds

4-[(E)-but-2-en-2-yl]pyridine;2-chloro-4-fluoro-1-[(E)-prop-1-enyl]benzene;1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene;2-fluoro-1-[(E)-prop-1-enyl]-4-(trifluoromethyl)benzene;1-methoxy-2-[(E)-prop-1-enyl]benzene;3-[(E)-prop-1-enyl]benzoic acid;2-[(E)-prop-1-enyl]pyridine;3-[(E)-prop-1-enyl]pyridine;1-[(E)-prop-1-enyl]-3-(trifluoromethoxy)benzene;1-[(E)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 157607269
1-Tert-butyl-3-chlorobenzene;1-(3-tert-butylcyclohexa-1,3-dien-1-yl)oxy-4-fluorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;2-tert-butyl-6-methoxynaphthalene;(3-tert-butylnaphthalen-1-yl)methanamine;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;ethane;(3-methylnaphthalen-1-yl)methanol
CID 158164785
1-Tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 161279483
1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;(3-tert-butylnaphthalen-1-yl)methanol;bis(N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide);2-(4-tert-butylphenyl)pyridine
CID 157120843
1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine
CID 158721994
1-tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-N,N-dimethylaniline;6-tert-butyl-2-methoxy-1-methylnaphthalene;7-tert-butyl-1-methylnaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;1-(3-tert-butylnaphthalen-1-yl)ethanol;N-[(3-tert-butylnaphthalen-1-yl)methyl]acetamide;2-(4-tert-butylphenyl)pyridine
CID 160552307
tert-butylbenzene;2-tert-butyl-1-benzofuran;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-2-methylbenzene;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,4-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-2-ethyl-4-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;1-tert-butyl-3-methylbenzene;3-tert-butylphenol;1-(2-tert-butylphenyl)-N,N-dimethylmethanamine;(4-tert-butylphenyl)methanol;N-[(4-tert-butylphenyl)methyl]acetamide;8-tert-butylquinoline;5-tert-butyl-1,2,3-trimethoxybenzene
CID 161151251

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one (CID 158676765) is 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one is CC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1cc(C#N)c2ccccc2c1.CC(C)(C)c1cc(C(N)=O)c2ccccc2c1.CC(C)(C)c1cc(CN)c2ccccc2c1.CC(C)(C)c1cc(CO)c2ccccc2c1.CC(C)(C)c1cc(F)c2ccccc2c1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)nc1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(Oc2ccc(F)cc2)c1.CC(C)(C)c1cccc(Oc2ccccc2)c1.CNC(=O)c1cc(C(C)(C)C)cc2ccccc12.COc1ccc(C(C)(C)C)c(OC)c1.COc1ccc2cc(C(C)(C)C)ccc2c1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is IEPSQDYZIYWWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C16H17FO.C16H19NO.2C16H18O.2C16H18.C15H17NO.C15H17N.C15H19N.C15H15N.C15H17N.2C15H18O.C14H15F.C12H13F3O.C12H18O2.C10H13Cl/c1-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(2,3)4;1-16(2,3)12-5-4-6-15(11-12)18-14-9-7-13(17)8-10-14;1-16(2,3)12-9-11-7-5-6-8-13(11)14(10-12)15(18)17-4;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)11-8-10-6-4-5-7-12(10)13(9-11)14(16)17;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;1-15(2,3)13-7-5-12-10-14(16-4)8-6-11(12)9-13;1-15(2,3)13-8-11-6-4-5-7-14(11)12(9-13)10-16;1-14(2,3)11-8-10-6-4-5-7-12(10)13(15)9-11;1-11(2,3)10(16)8-4-6-9(7-5-8)12(13,14)15;1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-10(2,3)8-5-4-6-9(11)7-8/h5-12H,1-4H3;4-11H,1-3H3;5-10H,1-4H3,(H,17,18);2*4-12H,1-3H3;2*4-12H,1-3H3;4-9H,1-3H3,(H2,16,17);4-11H,1-3H3;4-9H,10,16H2,1-3H3;4-9H,1-3H3;4-11H,1-3H3;5-10H,1-4H3;4-9,16H,10H2,1-3H3;4-9H,1-3H3;4-7H,1-3H3;6-8H,1-5H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 3879.86 g/mol, XLogP of 73.79, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;3-tert-butyl-1-fluoronaphthalene;1-tert-butyl-3-(4-fluorophenoxy)benzene;2-tert-butyl-6-methoxynaphthalene;3-tert-butyl-N-methylnaphthalene-1-carboxamide;1-tert-butyl-4-(4-methylphenyl)benzene;3-tert-butylnaphthalene-1-carbonitrile;3-tert-butylnaphthalene-1-carboxamide;(3-tert-butylnaphthalen-1-yl)methanamine;(3-tert-butylnaphthalen-1-yl)methanol;1-tert-butyl-3-phenoxybenzene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;2-(4-tert-butylphenyl)pyridine;5-tert-butyl-2-phenylpyridine;2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 158676765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).