N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide

C13H18F2N2O — CID 114226292

IUPACN-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide
SMILESN#CCCN(C(=O)C1CCCC(F)(F)C1)C1CC1
InChIInChI=1S/C13H18F2N2O/c14-13(15)6-1-3-10(9-13)12(18)17(8-2-7-16)11-4-5-11/h10-11H,1-6,8-9H2
InChIKeyKBEPFUKAGWOWKZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.72
Rot. Bonds4

About N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide

N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 114226292) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide
PubChem CID114226292
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC NameN-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide
SMILESN#CCCN(C(=O)C1CCCC(F)(F)C1)C1CC1
InChIInChI=1S/C13H18F2N2O/c14-13(15)6-1-3-10(9-13)12(18)17(8-2-7-16)11-4-5-11/h10-11H,1-6,8-9H2
InChIKeyKBEPFUKAGWOWKZ-UHFFFAOYSA-N
XLogP2.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclobutyl-3,3-difluoro-N-(3-hydroxypropyl)cyclopentane-1-carboxamide
CID 114094525
N-(2-cyanoethyl)-N-cyclopropylpiperidine-4-carboxamide
CID 61039700
(3R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120227
N-cyano-3,3-difluorocyclohexane-1-carboxamide
CID 126974588
(2S)-N-(2-cyanoethyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 61157251
1-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 54997563
2-chloro-1-(3,3-difluorocyclohexyl)ethanone
CID 130487880
4-[2-cyanoethyl(cyclopropyl)amino]-4-oxobutanoic acid
CID 61040006
2-[1-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]cyclopentyl]acetic acid
CID 64701274
N-(2-cyanoethyl)-N-cyclopropylazepane-2-carboxamide
CID 64563457
N-(cyanomethyl)-N-cyclopropylcyclopropanecarboxamide
CID 82125075
1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136275

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide (CID 114226292) is N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide is N#CCCN(C(=O)C1CCCC(F)(F)C1)C1CC1.
What is the InChIKey of N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is KBEPFUKAGWOWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c14-13(15)6-1-3-10(9-13)12(18)17(8-2-7-16)11-4-5-11/h10-11H,1-6,8-9H2.
What are the key properties of N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide?
N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 256.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-cyclopropyl-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 114226292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).