(4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine

C16H21F4N — CID 107289028

IUPAC(4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
SMILESCC1(C)CCC(C(N)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F4N/c1-15(2)7-5-10(6-8-15)14(21)11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10,14H,5-8,21H2,1-2H3
InChIKeyDGMJBSOSEKOGKL-UHFFFAOYSA-N
MW303.34 g/mol
LogP5.06
Rot. Bonds2

About (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine

(4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 107289028) has the molecular formula C16H21F4N and a molecular weight of 303.34 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
PubChem CID107289028
Molecular FormulaC16H21F4N
Molecular Weight303.34 g/mol
Exact Mass303.16
IUPAC Name(4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
SMILESCC1(C)CCC(C(N)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F4N/c1-15(2)7-5-10(6-8-15)14(21)11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10,14H,5-8,21H2,1-2H3
InChIKeyDGMJBSOSEKOGKL-UHFFFAOYSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.34
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(S)-cyclopentyl-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 171222169
cycloheptyl-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 105027734
[4-fluoro-3-(trifluoromethyl)phenyl]-(5-methyloxolan-3-yl)methanamine
CID 107291977
(1S,2R)-2-amino-1-cyclopropyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol
CID 171159870
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methanamine
CID 154991049
(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171222160
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171249564
2-cyclopentyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 115847288
(1S,2R)-2-amino-1-cyclopentyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171159865
[4-fluoro-3-(trifluoromethyl)phenyl]-(3-methylcyclopentyl)methanol
CID 107288498
(S)-cyclopropyl-(3,4-difluorophenyl)methanamine;hydrochloride
CID 171229648
(R)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethanamine;hydrochloride
CID 171207653

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine (CID 107289028) is (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine is CC1(C)CCC(C(N)c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is DGMJBSOSEKOGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N/c1-15(2)7-5-10(6-8-15)14(21)11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10,14H,5-8,21H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
(4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 303.34 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 107289028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).