trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide

C12H16F2N2O — CID 142979898

IUPACtrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide
SMILESC=C(C)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
InChIInChI=1S/C12H16F2N2O/c1-8(2)9-3-4-12(13,14)7-10(9)11(17)16-6-5-15/h9-10H,1,3-4,6-7H2,2H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyWSQBUXPJZHBJPM-VHSXEESVSA-N
MW242.27 g/mol
LogP2.25
Rot. Bonds3

About trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide (PubChem CID 142979898) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide
PubChem CID142979898
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide
SMILESC=C(C)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
InChIInChI=1S/C12H16F2N2O/c1-8(2)9-3-4-12(13,14)7-10(9)11(17)16-6-5-15/h9-10H,1,3-4,6-7H2,2H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyWSQBUXPJZHBJPM-VHSXEESVSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methylidene-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 91223950
N-(2-cyano-2-methylpropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104074709
N-(4-amino-2-methylbutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622833
N-(4-amino-2-ethylbutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622835
N-[2-(2-aminoethyl)pentyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106116090
N-(5-amino-4-methylpentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106153270
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107487071
N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 112688074
N-(2-cyanopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 112690564
N-but-3-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113466039
N-(2-methylprop-2-enyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 114618770
4,4-difluoro-N-(2-methylprop-2-enyl)cyclohexane-1-carboxamide
CID 114618851

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide (CID 142979898) is trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide is C=C(C)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The InChIKey is WSQBUXPJZHBJPM-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-8(2)9-3-4-12(13,14)7-10(9)11(17)16-6-5-15/h9-10H,1,3-4,6-7H2,2H3,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide has a molecular weight of 242.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 142979898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).