(1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide

C12H16F2N2O — CID 144828438

IUPAC(1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CCCC(C(F)F)C2)CC1
InChIInChI=1S/C12H16F2N2O/c13-10(14)8-2-1-3-9(6-8)11(17)16-12(7-15)4-5-12/h8-10H,1-6H2,(H,16,17)/t8?,9-/m0/s1
InChIKeyVMICONQKWDGDHC-GKAPJAKFSA-N
MW242.27 g/mol
LogP2.23
Rot. Bonds3

About (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide

(1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide (PubChem CID 144828438) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide
PubChem CID144828438
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CCCC(C(F)F)C2)CC1
InChIInChI=1S/C12H16F2N2O/c13-10(14)8-2-1-3-9(6-8)11(17)16-12(7-15)4-5-12/h8-10H,1-6H2,(H,16,17)/t8?,9-/m0/s1
InChIKeyVMICONQKWDGDHC-GKAPJAKFSA-N
XLogP2.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide (CID 144828438) is (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@H]2CCCC(C(F)F)C2)CC1.
What is the InChIKey of (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is VMICONQKWDGDHC-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H16F2N2O/c13-10(14)8-2-1-3-9(6-8)11(17)16-12(7-15)4-5-12/h8-10H,1-6H2,(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide?
(1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 242.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1-cyanocyclopropyl)-3-(difluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 144828438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).