1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine

C15H18ClF4N — CID 105397310

IUPAC1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine
SMILESCNC(c1cc(F)ccc1Cl)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C15H18ClF4N/c1-21-14(12-8-11(17)5-6-13(12)16)9-3-2-4-10(7-9)15(18,19)20/h5-6,8-10,14,21H,2-4,7H2,1H3
InChIKeyYOCSVNNFXCOLEC-UHFFFAOYSA-N
MW323.76 g/mol
LogP5.11
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine

1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine (PubChem CID 105397310) has the molecular formula C15H18ClF4N and a molecular weight of 323.76 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine
PubChem CID105397310
Molecular FormulaC15H18ClF4N
Molecular Weight323.76 g/mol
Exact Mass323.11
IUPAC Name1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine
SMILESCNC(c1cc(F)ccc1Cl)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C15H18ClF4N/c1-21-14(12-8-11(17)5-6-13(12)16)9-3-2-4-10(7-9)15(18,19)20/h5-6,8-10,14,21H,2-4,7H2,1H3
InChIKeyYOCSVNNFXCOLEC-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.76
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine
CID 105397031
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 105394836
1-(5-fluoro-3-pyridinyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine
CID 105102442
(2,5-difluorophenyl)-[3-(trifluoromethyl)cyclohexyl]methanamine
CID 105143945
1-cycloheptyl-1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82932850
1-(2-chloro-4-fluoro-5-methylphenyl)-1-cyclobutyl-N-methylmethanamine
CID 81045832
1-(2-bromo-5-fluorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014165
1-(3-ethylcyclohexyl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 65415754
1-(2-chloro-5-fluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 105396910
1-(3-methoxypyrazin-2-yl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine
CID 105178723
1-(2-bromo-4-fluorophenyl)-1-cycloheptyl-N-methylmethanamine
CID 105027896
1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
CID 104992374

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine (CID 105397310) is 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine is CNC(c1cc(F)ccc1Cl)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine?
The InChIKey is YOCSVNNFXCOLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF4N/c1-21-14(12-8-11(17)5-6-13(12)16)9-3-2-4-10(7-9)15(18,19)20/h5-6,8-10,14,21H,2-4,7H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine?
1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine has a molecular weight of 323.76 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine is sourced from PubChem (CID 105397310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).