2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one

C192H249F8N7O7S — CID 159609879

IUPAC2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one
SMILESCC(C)(C)Cc1ccc(N2CCCC2=O)cc1.CC(C)(C)Cc1ccc2ccccc2c1.CC(C)(C)Cc1cccc(N2CCCC2=O)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccc1NC(=O)C1=CC=CC1.CC(C)(C)c1ccccc1NC(=O)c1ccco1.CC(C)(C)c1ccccc1NC(=O)c1cccs1.CC(C)(C)c1ccncc1.CC(c1ccc2ccccc2c1)C(C)(C)C.COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19NO.C16H20.C15H17NO2.C15H17NOS.2C15H21NO.C15H18.C14H22.C11H13F3.C11H16O.2C10H12F2.C10H13F.C10H15N.C9H13N/c1-16(2,3)13-10-6-7-11-14(13)17-15(18)12-8-4-5-9-12;1-12(16(2,3)4)14-10-9-13-7-5-6-8-15(13)11-14;2*1-15(2,3)11-7-4-5-8-12(11)16-14(17)13-9-6-10-18-13;1-15(2,3)11-12-6-4-7-13(10-12)16-9-5-8-14(16)17;1-15(2,3)11-12-6-8-13(9-7-12)16-10-4-5-14(16)17;1-15(2,3)11-12-8-9-13-6-4-5-7-14(13)10-12;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10-7-5-8/h4-8,10-11H,9H2,1-3H3,(H,17,18);5-12H,1-4H3;2*4-10H,1-3H3,(H,16,17);4,6-7,10H,5,8-9,11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3;4-10H,11H2,1-3H3;7-10H,1-6H3;4-7H,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-7H,11H2,1-3H3;4-7H,1-3H3
InChIKeyMMNXHOBNRWAZTA-UHFFFAOYSA-N
MW2951.20 g/mol
LogP54.03
Rot. Bonds13

About 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one

2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one (PubChem CID 159609879) has the molecular formula C192H249F8N7O7S and a molecular weight of 2951.20 g/mol. Its IUPAC name is 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one
PubChem CID159609879
Molecular FormulaC192H249F8N7O7S
Molecular Weight2951.20 g/mol
Exact Mass2948.89
IUPAC Name2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one
SMILESCC(C)(C)Cc1ccc(N2CCCC2=O)cc1.CC(C)(C)Cc1ccc2ccccc2c1.CC(C)(C)Cc1cccc(N2CCCC2=O)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccc1NC(=O)C1=CC=CC1.CC(C)(C)c1ccccc1NC(=O)c1ccco1.CC(C)(C)c1ccccc1NC(=O)c1cccs1.CC(C)(C)c1ccncc1.CC(c1ccc2ccccc2c1)C(C)(C)C.COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19NO.C16H20.C15H17NO2.C15H17NOS.2C15H21NO.C15H18.C14H22.C11H13F3.C11H16O.2C10H12F2.C10H13F.C10H15N.C9H13N/c1-16(2,3)13-10-6-7-11-14(13)17-15(18)12-8-4-5-9-12;1-12(16(2,3)4)14-10-9-13-7-5-6-8-15(13)11-14;2*1-15(2,3)11-7-4-5-8-12(11)16-14(17)13-9-6-10-18-13;1-15(2,3)11-12-6-4-7-13(10-12)16-9-5-8-14(16)17;1-15(2,3)11-12-6-8-13(9-7-12)16-10-4-5-14(16)17;1-15(2,3)11-12-8-9-13-6-4-5-7-14(13)10-12;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10-7-5-8/h4-8,10-11H,9H2,1-3H3,(H,17,18);5-12H,1-4H3;2*4-10H,1-3H3,(H,16,17);4,6-7,10H,5,8-9,11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3;4-10H,11H2,1-3H3;7-10H,1-6H3;4-7H,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-7H,11H2,1-3H3;4-7H,1-3H3
InChIKeyMMNXHOBNRWAZTA-UHFFFAOYSA-N
XLogP54.03
TPSA189.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms215
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002951.20
LogP ≤ 554.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one (CID 159609879) is 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one is CC(C)(C)Cc1ccc(N2CCCC2=O)cc1.CC(C)(C)Cc1ccc2ccccc2c1.CC(C)(C)Cc1cccc(N2CCCC2=O)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccc1NC(=O)C1=CC=CC1.CC(C)(C)c1ccccc1NC(=O)c1ccco1.CC(C)(C)c1ccccc1NC(=O)c1cccs1.CC(C)(C)c1ccncc1.CC(c1ccc2ccccc2c1)C(C)(C)C.COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one?
The InChIKey is MMNXHOBNRWAZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C16H20.C15H17NO2.C15H17NOS.2C15H21NO.C15H18.C14H22.C11H13F3.C11H16O.2C10H12F2.C10H13F.C10H15N.C9H13N/c1-16(2,3)13-10-6-7-11-14(13)17-15(18)12-8-4-5-9-12;1-12(16(2,3)4)14-10-9-13-7-5-6-8-15(13)11-14;2*1-15(2,3)11-7-4-5-8-12(11)16-14(17)13-9-6-10-18-13;1-15(2,3)11-12-6-4-7-13(10-12)16-9-5-8-14(16)17;1-15(2,3)11-12-6-8-13(9-7-12)16-10-4-5-14(16)17;1-15(2,3)11-12-8-9-13-6-4-5-7-14(13)10-12;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10-7-5-8/h4-8,10-11H,9H2,1-3H3,(H,17,18);5-12H,1-4H3;2*4-10H,1-3H3,(H,16,17);4,6-7,10H,5,8-9,11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3;4-10H,11H2,1-3H3;7-10H,1-6H3;4-7H,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-7H,11H2,1-3H3;4-7H,1-3H3.
What are the key properties of 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one?
2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one has a molecular weight of 2951.20 g/mol, XLogP of 54.03, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylaniline;1-tert-butyl-3,5-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-methoxybenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)furan-2-carboxamide;N-(2-tert-butylphenyl)thiophene-2-carboxamide;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;1,4-ditert-butylbenzene;2-(3,3-dimethylbutan-2-yl)naphthalene;2-(2,2-dimethylpropyl)naphthalene;1-[3-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 159609879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).