N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide

C12H16F2N2O — CID 126675105

IUPACN-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)NC2(C#N)CC2)CCC(F)(F)CC1
InChIInChI=1S/C12H16F2N2O/c1-10(2-6-12(13,14)7-3-10)9(17)16-11(8-15)4-5-11/h2-7H2,1H3,(H,16,17)
InChIKeySHNBVVSLTDEMQC-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.37
Rot. Bonds2

About N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide (PubChem CID 126675105) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide
PubChem CID126675105
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC NameN-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)NC2(C#N)CC2)CCC(F)(F)CC1
InChIInChI=1S/C12H16F2N2O/c1-10(2-6-12(13,14)7-3-10)9(17)16-11(8-15)4-5-11/h2-7H2,1H3,(H,16,17)
InChIKeySHNBVVSLTDEMQC-UHFFFAOYSA-N
XLogP2.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide (CID 126675105) is N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide is CC1(C(=O)NC2(C#N)CC2)CCC(F)(F)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide?
The InChIKey is SHNBVVSLTDEMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-10(2-6-12(13,14)7-3-10)9(17)16-11(8-15)4-5-11/h2-7H2,1H3,(H,16,17).
What are the key properties of N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide?
N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide has a molecular weight of 242.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4,4-difluoro-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 126675105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).