N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline

C16H22F3NO — CID 64734525

IUPACN-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESCC1CCC(Nc2ccccc2OCC(F)(F)F)CC1C
InChIInChI=1S/C16H22F3NO/c1-11-7-8-13(9-12(11)2)20-14-5-3-4-6-15(14)21-10-16(17,18)19/h3-6,11-13,20H,7-10H2,1-2H3
InChIKeyKSKSDWMUPZOIPU-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.86
Rot. Bonds4

About N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline

N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 64734525) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID64734525
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESCC1CCC(Nc2ccccc2OCC(F)(F)F)CC1C
InChIInChI=1S/C16H22F3NO/c1-11-7-8-13(9-12(11)2)20-14-5-3-4-6-15(14)21-10-16(17,18)19/h3-6,11-13,20H,7-10H2,1-2H3
InChIKeyKSKSDWMUPZOIPU-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-1,2-dimethyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-amine
CID 129381116
1-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]azepan-4-amine
CID 65070364
N-(3,4-dimethylcyclohexyl)-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 64733194
2-(cyclopropylamino)-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 60716131
2-bromo-N-(3,4-dimethylcyclohexyl)aniline
CID 64731596
N-(dicyclopropylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 43689188
N-(3,4-dimethylcyclohexyl)-2-(2-methoxyethyl)aniline
CID 102903864
N-(3,4-dimethylcyclohexyl)-2-ethoxypyridin-3-amine
CID 64734172
2-methoxy-N-[(1R,3S)-3-methylcyclopentyl]aniline
CID 95376142
N-(piperidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 106633280
(2S,4S)-2-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120619560
4-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 63714279

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline (CID 64734525) is N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline is CC1CCC(Nc2ccccc2OCC(F)(F)F)CC1C.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is KSKSDWMUPZOIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-11-7-8-13(9-12(11)2)20-14-5-3-4-6-15(14)21-10-16(17,18)19/h3-6,11-13,20H,7-10H2,1-2H3.
What are the key properties of N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline?
N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 301.35 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 64734525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).