1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine

C27H34ClF3N2 — CID 155696899

IUPAC1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(NC(C)C)cc(C(F)(F)F)c3)c(Cl)c1)C2
InChIInChI=1S/C27H34ClF3N2/c1-16(2)32-22-10-21(27(29,30)31)11-23(13-22)33-25-6-5-20(12-24(25)28)26(4)14-18-7-17(3)8-19(9-18)15-26/h5-6,10-13,16-19,32-33H,7-9,14-15H2,1-4H3
InChIKeyVEWIWFFDCCZBJE-UHFFFAOYSA-N
MW479.03 g/mol
LogP9.03
Rot. Bonds5

About 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine

1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 155696899) has the molecular formula C27H34ClF3N2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID155696899
Molecular FormulaC27H34ClF3N2
Molecular Weight479.03 g/mol
Exact Mass478.24
IUPAC Name1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(NC(C)C)cc(C(F)(F)F)c3)c(Cl)c1)C2
InChIInChI=1S/C27H34ClF3N2/c1-16(2)32-22-10-21(27(29,30)31)11-23(13-22)33-25-6-5-20(12-24(25)28)26(4)14-18-7-17(3)8-19(9-18)15-26/h5-6,10-13,16-19,32-33H,7-9,14-15H2,1-4H3
InChIKeyVEWIWFFDCCZBJE-UHFFFAOYSA-N
XLogP9.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 142804304
3-N-[4-(1-adamantyl)-2-chlorophenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155133914
3-N-(2-chloro-4-cyclohexylphenyl)-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134397
4-(1-adamantyl)-2-chloro-N-[3-methyl-5-(trifluoromethyl)phenyl]aniline
CID 155134668
3-N-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134851
3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155696897
acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane
CID 155696898
2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
CID 155697275
3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155697304
N-butan-2-yl-2-chloro-4-[2-chloro-3-(cyclohexylmethylamino)-4-fluorophenyl]-3-fluoroaniline
CID 173294842
2-chloro-N-(2-phenylpropyl)-4-(trifluoromethyl)aniline
CID 43714518
2-chloro-N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethyl)aniline
CID 63442214

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine (CID 155696899) is 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine is CC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(NC(C)C)cc(C(F)(F)F)c3)c(Cl)c1)C2.
What is the InChIKey of 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is VEWIWFFDCCZBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N2/c1-16(2)32-22-10-21(27(29,30)31)11-23(13-22)33-25-6-5-20(12-24(25)28)26(4)14-18-7-17(3)8-19(9-18)15-26/h5-6,10-13,16-19,32-33H,7-9,14-15H2,1-4H3.
What are the key properties of 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine?
1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 479.03 g/mol, XLogP of 9.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 155696899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).