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

C24H29F3N2 — CID 155696897

IUPAC3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(N)cc(C(F)(F)F)c3)cc1)C2
InChIInChI=1S/C24H29F3N2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-21(6-4-18)29-22-11-19(24(25,26)27)10-20(28)12-22/h3-6,10-12,15-17,29H,7-9,13-14,28H2,1-2H3
InChIKeyJXNROIDFVZYXBR-UHFFFAOYSA-N
MW402.50 g/mol
LogP7.14
Rot. Bonds3

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

3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 155696897) has the molecular formula C24H29F3N2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID155696897
Molecular FormulaC24H29F3N2
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(N)cc(C(F)(F)F)c3)cc1)C2
InChIInChI=1S/C24H29F3N2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-21(6-4-18)29-22-11-19(24(25,26)27)10-20(28)12-22/h3-6,10-12,15-17,29H,7-9,13-14,28H2,1-2H3
InChIKeyJXNROIDFVZYXBR-UHFFFAOYSA-N
XLogP7.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenamine, 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]-
CID 82343
N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-(trifluoromethyl)aniline
CID 127029946
N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3,5-bis(trifluoromethyl)aniline
CID 127029947
4,4'-Propane-2,2-diylbis(n-phenylaniline)
CID 235398
N-[4-(trifluoromethyl)phenyl]adamantan-1-amine
CID 85699053
N-(4-tert-butylphenyl)-2-(trifluoromethyl)aniline
CID 164667555
3,5-di-t-butyl-N-[4-(trifluoromethyl)phenyl]aniline
CID 171714685
N-[4-(4-aminophenyl)phenyl]-3-methylaniline
CID 68834141
2,2-Bis(3-amino-4-anilinophenyl)hexafluoropropane
CID 14205049
N-(4-propan-2-ylphenyl)-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20488859
3-(trifluoromethyl)-N-[4-[4-[3-(trifluoromethyl)anilino]phenyl]phenyl]aniline
CID 22242538
3-N-[2-[2-[2-(3-aminoanilino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]benzene-1,3-diamine
CID 22494408

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 155696897) is 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine is CC1CC2CC(C1)CC(C)(c1ccc(Nc3cc(N)cc(C(F)(F)F)c3)cc1)C2.
What is the InChIKey of 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is JXNROIDFVZYXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2/c1-15-7-16-9-17(8-15)14-23(2,13-16)18-3-5-21(6-4-18)29-22-11-19(24(25,26)27)10-20(28)12-22/h3-6,10-12,15-17,29H,7-9,13-14,28H2,1-2H3.
What are the key properties of 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 402.50 g/mol, XLogP of 7.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 155696897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).