N-cyano-3,3-difluorocyclohexane-1-carboxamide

C8H10F2N2O — CID 126974588

IUPACN-cyano-3,3-difluorocyclohexane-1-carboxamide
SMILESN#CNC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C8H10F2N2O/c9-8(10)3-1-2-6(4-8)7(13)12-5-11/h6H,1-4H2,(H,12,13)
InChIKeyWVJHRIACGUWJQT-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.41
Rot. Bonds1

About N-cyano-3,3-difluorocyclohexane-1-carboxamide

N-cyano-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 126974588) has the molecular formula C8H10F2N2O and a molecular weight of 188.18 g/mol. Its IUPAC name is N-cyano-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-cyano-3,3-difluorocyclohexane-1-carboxamide
PubChem CID126974588
Molecular FormulaC8H10F2N2O
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC NameN-cyano-3,3-difluorocyclohexane-1-carboxamide
SMILESN#CNC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C8H10F2N2O/c9-8(10)3-1-2-6(4-8)7(13)12-5-11/h6H,1-4H2,(H,12,13)
InChIKeyWVJHRIACGUWJQT-UHFFFAOYSA-N
XLogP1.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4,4-Difluorocyclohexanecarboxamide
CID 46942231
N-(2-cyclohexylacetyl)-2,2,2-trifluoroacetamide
CID 18360925
4-(Trifluoromethyl)cyclohexane-1-carboxamide
CID 21991212
N-(trifluoromethyl)cyclohexanecarboxamide
CID 54530013
2-(4,4-Difluorocyclohexyl)acetamide
CID 66847259
2-cyclohexyl-N-(trifluoromethyl)acetamide
CID 67168057
4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 70231221
(1S)-2,2-difluorocyclohexane-1-carboxamide
CID 90020385
(1R)-2,2-difluorocyclohexane-1-carboxamide
CID 90020483
2,2-Difluorocyclohexanecarboxamide
CID 90020526
3,3-Difluorocyclohexane-1-carboxamide
CID 90020599
N-(2,2,2-trifluoroacetyl)cyclohexanecarboxamide
CID 118933716

Frequently Asked Questions

What is the IUPAC name of N-cyano-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-cyano-3,3-difluorocyclohexane-1-carboxamide (CID 126974588) is N-cyano-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-cyano-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-cyano-3,3-difluorocyclohexane-1-carboxamide is N#CNC(=O)C1CCCC(F)(F)C1.
What is the InChIKey of N-cyano-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is WVJHRIACGUWJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O/c9-8(10)3-1-2-6(4-8)7(13)12-5-11/h6H,1-4H2,(H,12,13).
What are the key properties of N-cyano-3,3-difluorocyclohexane-1-carboxamide?
N-cyano-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 188.18 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 126974588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).