N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C14H23ClF3NO — CID 104622713

IUPACN-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCCCN(CCCl)C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H23ClF3NO/c1-2-3-9-19(10-8-15)13(20)11-6-4-5-7-12(11)14(16,17)18/h11-12H,2-10H2,1H3
InChIKeyVCFCWTJURIZATM-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.22
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622713) has the molecular formula C14H23ClF3NO and a molecular weight of 313.79 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622713
Molecular FormulaC14H23ClF3NO
Molecular Weight313.79 g/mol
Exact Mass313.14
IUPAC NameN-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCCCN(CCCl)C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H23ClF3NO/c1-2-3-9-19(10-8-15)13(20)11-6-4-5-7-12(11)14(16,17)18/h11-12H,2-10H2,1H3
InChIKeyVCFCWTJURIZATM-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanecarbonyl-dipropyl-(trifluoromethyl)azanium
CID 21738643
N-(2,2-difluoroethyl)-N-methyl-2-(4-propan-2-ylcyclohexyl)acetamide
CID 58394588
N-methyl-2-(4-propan-2-ylcyclohexyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 58394758
[2-(1,1-Difluoroethyl)-4-fluorocyclohexyl]-piperidin-1-ylmethanone
CID 123326774
2-(4,4-difluorocyclohexyl)-N-methyl-N-(3-methylbutyl)acetamide
CID 129022770
3-cyclohexyl-N-ethyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78858696
N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexanecarboxamide
CID 78858698
N-butyl-N-(2,2,2-trifluoroethyl)cyclohexanecarboxamide
CID 78868724
N,N-diethyl-4,4-difluorocyclohexane-1-carboxamide
CID 81932379
N-(2-chloroethyl)-N-cyclopentyl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932519
N-(2-chloroethyl)-N-pentan-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932544
N-(2-chloroethyl)-N-pentan-3-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932545

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622713) is N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is CCCCN(CCCl)C(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is VCFCWTJURIZATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClF3NO/c1-2-3-9-19(10-8-15)13(20)11-6-4-5-7-12(11)14(16,17)18/h11-12H,2-10H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 313.79 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).