N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide

C12H18F3NO — CID 113466039

IUPACN-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESC=CCCNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-2-3-8-16-11(17)9-6-4-5-7-10(9)12(13,14)15/h2,9-10H,1,3-8H2,(H,16,17)
InChIKeyNJAMPILZPXBXCG-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.05
Rot. Bonds4

About N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 113466039) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID113466039
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC NameN-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESC=CCCNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-2-3-8-16-11(17)9-6-4-5-7-10(9)12(13,14)15/h2,9-10H,1,3-8H2,(H,16,17)
InChIKeyNJAMPILZPXBXCG-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-N-prop-2-enylacetamide
CID 4254190
4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 91223950
2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluoro-2-(1-fluoroprop-2-enyl)-N-prop-2-enyloctanamide
CID 123273742
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 142979898
2-fluoro-2-methyl-N-(2-methylpropyl)non-8-enamide
CID 146578016
N-[(E)-4,4,4-trifluorobut-2-enyl]cyclohexanecarboxamide
CID 169226618
N-[(Z)-4,4,4-trifluorobut-2-enyl]cyclohexanecarboxamide
CID 169226634
N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide
CID 175473621
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-prop-2-enylcyclohexane-1-carboxamide
CID 4643854
2-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 65882404
2-(aminomethyl)-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 65882673
N-prop-2-enyl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932567

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 113466039) is N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide is C=CCCNC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is NJAMPILZPXBXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-2-3-8-16-11(17)9-6-4-5-7-10(9)12(13,14)15/h2,9-10H,1,3-8H2,(H,16,17).
What are the key properties of N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 249.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 113466039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).