1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene

C184H256Cl4F8N4O2 — CID 161316424

IUPAC1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1Cl.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccncc1.CN(C)c1ccc(C(C)(C)C)cc1.Cc1cc(Cl)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1C.Cc1cccc(F)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccnc(CO)c1C(C)(C)C.Cc1cncc(F)c1C(C)(C)C
InChIInChI=1S/C12H19N.C12H16O.C12H18.C11H15Cl.C11H13F3.C11H15F.C11H17NO.5C11H16.C10H12Cl2.C10H12ClF.C10H12F2.C10H14FN.C9H13N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-5-9(11(2,3)4)7-10(12)6-8;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-6-5-7-9(12)10(8)11(2,3)4;1-8-5-6-12-9(7-13)10(8)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;4*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)7-4-5-8(11)9(12)6-7;1-7-5-12-6-8(11)9(7)10(2,3)4;1-9(2,3)8-4-6-10-7-5-8/h6-9H,1-5H3;5-8H,1-4H3;6-8H,1-5H3;5-7H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;5-6,13H,7H2,1-4H3;5*5-8H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3
InChIKeyVJOFATFUOOLOPF-UHFFFAOYSA-N
MW2849.89 g/mol
LogP56.40
Rot. Bonds3

About 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene

1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 161316424) has the molecular formula C184H256Cl4F8N4O2 and a molecular weight of 2849.89 g/mol. Its IUPAC name is 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
PubChem CID161316424
Molecular FormulaC184H256Cl4F8N4O2
Molecular Weight2849.89 g/mol
Exact Mass2845.87
IUPAC Name1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1Cl.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccncc1.CN(C)c1ccc(C(C)(C)C)cc1.Cc1cc(Cl)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1C.Cc1cccc(F)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccnc(CO)c1C(C)(C)C.Cc1cncc(F)c1C(C)(C)C
InChIInChI=1S/C12H19N.C12H16O.C12H18.C11H15Cl.C11H13F3.C11H15F.C11H17NO.5C11H16.C10H12Cl2.C10H12ClF.C10H12F2.C10H14FN.C9H13N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-5-9(11(2,3)4)7-10(12)6-8;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-6-5-7-9(12)10(8)11(2,3)4;1-8-5-6-12-9(7-13)10(8)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;4*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)7-4-5-8(11)9(12)6-7;1-7-5-12-6-8(11)9(7)10(2,3)4;1-9(2,3)8-4-6-10-7-5-8/h6-9H,1-5H3;5-8H,1-4H3;6-8H,1-5H3;5-7H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;5-6,13H,7H2,1-4H3;5*5-8H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3
InChIKeyVJOFATFUOOLOPF-UHFFFAOYSA-N
XLogP56.40
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms202
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002849.89
LogP ≤ 556.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene (CID 161316424) is 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene is CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1c(Cl)cccc1Cl.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1Cl.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccncc1.CN(C)c1ccc(C(C)(C)C)cc1.Cc1cc(Cl)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1C.Cc1cccc(F)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccnc(CO)c1C(C)(C)C.Cc1cncc(F)c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The InChIKey is VJOFATFUOOLOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C12H16O.C12H18.C11H15Cl.C11H13F3.C11H15F.C11H17NO.5C11H16.C10H12Cl2.C10H12ClF.C10H12F2.C10H14FN.C9H13N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-5-9(11(2,3)4)7-10(12)6-8;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-6-5-7-9(12)10(8)11(2,3)4;1-8-5-6-12-9(7-13)10(8)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;4*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)7-4-5-8(11)9(12)6-7;1-7-5-12-6-8(11)9(7)10(2,3)4;1-9(2,3)8-4-6-10-7-5-8/h6-9H,1-5H3;5-8H,1-4H3;6-8H,1-5H3;5-7H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;5-6,13H,7H2,1-4H3;5*5-8H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 2849.89 g/mol, XLogP of 56.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;2-tert-butyl-1-fluoro-3-methylbenzene;4-tert-butyl-3-fluoro-5-methylpyridine;tetrakis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 161316424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).