4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline

C16H21ClF3N — CID 81303206

IUPAC4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H21ClF3N/c1-10-9-15(2,3)7-6-14(10)21-11-4-5-13(17)12(8-11)16(18,19)20/h4-5,8,10,14,21H,6-7,9H2,1-3H3
InChIKeyKVPIVKCJTMLEHQ-UHFFFAOYSA-N
MW319.80 g/mol
LogP5.99
Rot. Bonds2

About 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline

4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 81303206) has the molecular formula C16H21ClF3N and a molecular weight of 319.80 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID81303206
Molecular FormulaC16H21ClF3N
Molecular Weight319.80 g/mol
Exact Mass319.13
IUPAC Name4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H21ClF3N/c1-10-9-15(2,3)7-6-14(10)21-11-4-5-13(17)12(8-11)16(18,19)20/h4-5,8,10,14,21H,6-7,9H2,1-3H3
InChIKeyKVPIVKCJTMLEHQ-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.80
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-(2,4-dimethylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64761788
4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321504
3-chloro-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 82865048
2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 83076812
5-chloro-2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321416
4-chloro-N-(3,4-dimethylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64731814
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79955067
2-[4-chloro-3-(trifluoromethyl)anilino]cycloheptan-1-ol
CID 60900430
4-chloro-N-(2-ethylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63863027
4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321658
4-chloro-N-(4-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63423296
3-[(2,4,4-trimethylcyclohexyl)amino]benzamide
CID 81321097

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline (CID 81303206) is 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline is CC1CC(C)(C)CCC1Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is KVPIVKCJTMLEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N/c1-10-9-15(2,3)7-6-14(10)21-11-4-5-13(17)12(8-11)16(18,19)20/h4-5,8,10,14,21H,6-7,9H2,1-3H3.
What are the key properties of 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline?
4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline has a molecular weight of 319.80 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 81303206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).