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

C15H17ClF3NO — CID 104622765

IUPACN-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccccc1CCl)C1CCCCC1C(F)(F)F
InChIInChI=1S/C15H17ClF3NO/c16-9-10-5-1-4-8-13(10)20-14(21)11-6-2-3-7-12(11)15(17,18)19/h1,4-5,8,11-12H,2-3,6-7,9H2,(H,20,21)
InChIKeyGLNBQHCCNZRQLK-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.73
Rot. Bonds3

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

N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622765) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622765
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC NameN-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccccc1CCl)C1CCCCC1C(F)(F)F
InChIInChI=1S/C15H17ClF3NO/c16-9-10-5-1-4-8-13(10)20-14(21)11-6-2-3-7-12(11)15(17,18)19/h1,4-5,8,11-12H,2-3,6-7,9H2,(H,20,21)
InChIKeyGLNBQHCCNZRQLK-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 47244785
N-[2-(chloromethyl)phenyl]cyclohexanecarboxamide
CID 114298121
2-(2-chlorophenyl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 104622227
N-[2-(chloromethyl)phenyl]oxane-2-carboxamide
CID 114298099
N-[(2-bromophenyl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583720
N-(5-bromo-2-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115606431
N-(2,6-difluoro-3-pyridinyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103097944
cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 97078025
3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119252241
2-amino-N-[2-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 64817726
N-[3-(methylaminomethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441053
N-(2-bromo-4-methylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583701

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622765) is N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1ccccc1CCl)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is GLNBQHCCNZRQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c16-9-10-5-1-4-8-13(10)20-14(21)11-6-2-3-7-12(11)15(17,18)19/h1,4-5,8,11-12H,2-3,6-7,9H2,(H,20,21).
What are the key properties of N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 319.75 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).