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

C16H21F3N2O — CID 119441034

IUPACN-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCNCc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C16H21F3N2O/c1-20-10-11-4-2-7-14(8-11)21-15(22)12-5-3-6-13(9-12)16(17,18)19/h2,4,7-8,12-13,20H,3,5-6,9-10H2,1H3,(H,21,22)
InChIKeyZDYBIILQJWNTQY-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.71
Rot. Bonds4

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

N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 119441034) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID119441034
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC NameN-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCNCc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C16H21F3N2O/c1-20-10-11-4-2-7-14(8-11)21-15(22)12-5-3-6-13(9-12)16(17,18)19/h2,4,7-8,12-13,20H,3,5-6,9-10H2,1H3,(H,21,22)
InChIKeyZDYBIILQJWNTQY-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

2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 119352029
3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241234
N-[3-(methylaminomethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441053
N-[2-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119437919
N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55773022
3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 99849409
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115661550
N-(4-formylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106912255
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119441093
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317
N-[3-(methylaminomethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 43601787

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 119441034) is N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is CNCc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ZDYBIILQJWNTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-20-10-11-4-2-7-14(8-11)21-15(22)12-5-3-6-13(9-12)16(17,18)19/h2,4,7-8,12-13,20H,3,5-6,9-10H2,1H3,(H,21,22).
What are the key properties of N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[3-(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-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 119441034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).