N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide

C16H18F3NO — CID 71921099

IUPACN-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccccc1CCC(F)(F)F)C1CC=CCC1
InChIInChI=1S/C16H18F3NO/c17-16(18,19)11-10-12-6-4-5-9-14(12)20-15(21)13-7-2-1-3-8-13/h1-2,4-6,9,13H,3,7-8,10-11H2,(H,20,21)
InChIKeyAGUMSXOTBAKJLG-UHFFFAOYSA-N
MW297.32 g/mol
LogP4.48
Rot. Bonds4

About N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide

N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide (PubChem CID 71921099) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide
PubChem CID71921099
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC NameN-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccccc1CCC(F)(F)F)C1CC=CCC1
InChIInChI=1S/C16H18F3NO/c17-16(18,19)11-10-12-6-4-5-9-14(12)20-15(21)13-7-2-1-3-8-13/h1-2,4-6,9,13H,3,7-8,10-11H2,(H,20,21)
InChIKeyAGUMSXOTBAKJLG-UHFFFAOYSA-N
XLogP4.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylaminomethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 43601055
N-[2-(morpholin-4-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 131915701
(1R)-N-[2-(2-fluorophenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 39911564
2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-N-cyclopropylbenzamide
CID 51455987
N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
2-(cyclohex-3-ene-1-carbonylamino)-N-(2-methylpropyl)benzamide
CID 51230497
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949056
(1R)-N-[(2-chlorophenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 9401002
(2S)-2-amino-N-[2-(3,3,3-trifluoropropyl)phenyl]propanamide;hydrochloride
CID 119343988
(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986113
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
N-[4-(cyclohex-3-ene-1-carbonylamino)-2,5-dimethylphenyl]cyclohex-3-ene-1-carboxamide
CID 42907468

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide (CID 71921099) is N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide is O=C(Nc1ccccc1CCC(F)(F)F)C1CC=CCC1.
What is the InChIKey of N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is AGUMSXOTBAKJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)11-10-12-6-4-5-9-14(12)20-15(21)13-7-2-1-3-8-13/h1-2,4-6,9,13H,3,7-8,10-11H2,(H,20,21).
What are the key properties of N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide?
N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 297.32 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3,3-trifluoropropyl)phenyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71921099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).