1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide

C14H16F3NO — CID 69476308

IUPAC1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1(Cc2ccc(F)c(F)c2F)CCCCC1
InChIInChI=1S/C14H16F3NO/c15-10-5-4-9(11(16)12(10)17)8-14(13(18)19)6-2-1-3-7-14/h4-5H,1-3,6-8H2,(H2,18,19)
InChIKeyHTHLAOUFNYKLGM-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.08
Rot. Bonds3

About 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide

1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 69476308) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide
PubChem CID69476308
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1(Cc2ccc(F)c(F)c2F)CCCCC1
InChIInChI=1S/C14H16F3NO/c15-10-5-4-9(11(16)12(10)17)8-14(13(18)19)6-2-1-3-7-14/h4-5H,1-3,6-8H2,(H2,18,19)
InChIKeyHTHLAOUFNYKLGM-UHFFFAOYSA-N
XLogP3.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide (CID 69476308) is 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide is NC(=O)C1(Cc2ccc(F)c(F)c2F)CCCCC1.
What is the InChIKey of 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is HTHLAOUFNYKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c15-10-5-4-9(11(16)12(10)17)8-14(13(18)19)6-2-1-3-7-14/h4-5H,1-3,6-8H2,(H2,18,19).
What are the key properties of 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide?
1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 271.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69476308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).