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

C24H28ClF3N2 — CID 155697304

IUPAC3-N-[2-chloro-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)c(Cl)c1)C2
InChIInChI=1S/C24H28ClF3N2/c1-14-5-15-7-16(6-14)13-23(2,12-15)17-3-4-22(21(25)10-17)30-20-9-18(24(26,27)28)8-19(29)11-20/h3-4,8-11,14-16,30H,5-7,12-13,29H2,1-2H3
InChIKeySRPUNPKCBOIXDA-UHFFFAOYSA-N
MW436.95 g/mol
LogP7.79
Rot. Bonds3

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

3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 155697304) has the molecular formula C24H28ClF3N2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID155697304
Molecular FormulaC24H28ClF3N2
Molecular Weight436.95 g/mol
Exact Mass436.19
IUPAC Name3-N-[2-chloro-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)c(Cl)c1)C2
InChIInChI=1S/C24H28ClF3N2/c1-14-5-15-7-16(6-14)13-23(2,12-15)17-3-4-22(21(25)10-17)30-20-9-18(24(26,27)28)8-19(29)11-20/h3-4,8-11,14-16,30H,5-7,12-13,29H2,1-2H3
InChIKeySRPUNPKCBOIXDA-UHFFFAOYSA-N
XLogP7.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-phenylbenzene-1,3-diamine
CID 67733046
5-[4-(3-chloro-4-fluorophenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline
CID 70413308
N-[1-[3-(3-chloro-4-fluorophenyl)-2,2-dimethylcyclopropyl]ethenyl]-3-[1-(4-fluoroanilino)ethenyl]-4-methyl-5-(trifluoromethyl)aniline
CID 134441813
2-chloro-3-(4-cyclohexyl-1-methyl-3,5-dimethylidenecyclohexyl)-N-[2-(2,2,2-trifluoroethyl)phenyl]aniline
CID 139574314
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-(trifluoromethyl)benzene-1,3-diamine
CID 146176421
3-N-[4-(1-adamantyl)-2-chlorophenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155133914
3-N-[4-(1-adamantyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134196
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

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 155697304) is 3-N-[2-chloro-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-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[2-chloro-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)c(Cl)c1)C2.
What is the InChIKey of 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is SRPUNPKCBOIXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N2/c1-14-5-15-7-16(6-14)13-23(2,12-15)17-3-4-22(21(25)10-17)30-20-9-18(24(26,27)28)8-19(29)11-20/h3-4,8-11,14-16,30H,5-7,12-13,29H2,1-2H3.
What are the key properties of 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 436.95 g/mol, XLogP of 7.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 155697304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).