N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

C16H21F3N2O — CID 119437919

IUPACN-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCNCc1ccccc1NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O/c1-20-10-12-5-2-3-8-14(12)21-15(22)11-6-4-7-13(9-11)16(17,18)19/h2-3,5,8,11,13,20H,4,6-7,9-10H2,1H3,(H,21,22)
InChIKeyFLJWCAFZTHHENC-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.71
Rot. Bonds4

About N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 119437919) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID119437919
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC NameN-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCNCc1ccccc1NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O/c1-20-10-12-5-2-3-8-14(12)21-15(22)11-6-4-7-13(9-11)16(17,18)19/h2-3,5,8,11,13,20H,4,6-7,9-10H2,1H3,(H,21,22)
InChIKeyFLJWCAFZTHHENC-UHFFFAOYSA-N
XLogP3.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3S)-N-(2-cyanophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 95568627
N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441034
N-(3-chloro-2-methylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 46485912
N-[2-(methylaminomethyl)phenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106893270
N-[2-(methylaminomethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 43601055
N-(2,6-difluoro-3-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103097942
N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 86863737
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
N-(2-bromo-5-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103753587
N-(2-fluoro-5-nitrophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60528238
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55777756
N-(4-formylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106912255

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 119437919) is N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is CNCc1ccccc1NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is FLJWCAFZTHHENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-20-10-12-5-2-3-8-14(12)21-15(22)11-6-4-7-13(9-11)16(17,18)19/h2-3,5,8,11,13,20H,4,6-7,9-10H2,1H3,(H,21,22).
What are the key properties of N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 119437919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).