N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C12H17ClF5NO — CID 107491018

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(C1CCCC(C(F)(F)F)C1)N(CCCl)CC(F)F
InChIInChI=1S/C12H17ClF5NO/c13-4-5-19(7-10(14)15)11(20)8-2-1-3-9(6-8)12(16,17)18/h8-10H,1-7H2
InChIKeyUBDCVCZCKPROJC-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.69
Rot. Bonds5

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 107491018) has the molecular formula C12H17ClF5NO and a molecular weight of 321.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID107491018
Molecular FormulaC12H17ClF5NO
Molecular Weight321.72 g/mol
Exact Mass321.09
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(C1CCCC(C(F)(F)F)C1)N(CCCl)CC(F)F
InChIInChI=1S/C12H17ClF5NO/c13-4-5-19(7-10(14)15)11(20)8-2-1-3-9(6-8)12(16,17)18/h8-10H,1-7H2
InChIKeyUBDCVCZCKPROJC-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.69
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

N-(2-chloroethyl)-N-(2,2-difluoroethyl)oxane-3-carboxamide
CID 107491267
N-ethyl-N-(2-hydroxyethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78887932
N-(2-hydroxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79543923
N-(2-chloroethyl)-N-(2,2-difluoroethyl)thiolane-3-carboxamide
CID 107491118
N-(2-bromoethyl)-N-(2,2-difluoroethyl)cyclobutanecarboxamide
CID 107491582
N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115775943
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 107491458
1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 95572608
N-methoxy-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78887822
N-(1-aminopropan-2-yl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119583364
N-(5-aminopentyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107206782
2-[butan-2-yl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
CID 115320164

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 107491018) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(C1CCCC(C(F)(F)F)C1)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is UBDCVCZCKPROJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF5NO/c13-4-5-19(7-10(14)15)11(20)8-2-1-3-9(6-8)12(16,17)18/h8-10H,1-7H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 321.72 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 107491018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).