(2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide

C12H17FN2O — CID 142979862

IUPAC(2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide
SMILESC=C(C)[C@@H]1CCC(F)CC1C(=O)NCC#N
InChIInChI=1S/C12H17FN2O/c1-8(2)10-4-3-9(13)7-11(10)12(16)15-6-5-14/h9-11H,1,3-4,6-7H2,2H3,(H,15,16)/t9?,10-,11?/m0/s1
InChIKeyUJXPCUWUBJFTGR-YVNMAJEFSA-N
MW224.28 g/mol
LogP1.96
Rot. Bonds3

About (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide

(2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide (PubChem CID 142979862) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide
PubChem CID142979862
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name(2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide
SMILESC=C(C)[C@@H]1CCC(F)CC1C(=O)NCC#N
InChIInChI=1S/C12H17FN2O/c1-8(2)10-4-3-9(13)7-11(10)12(16)15-6-5-14/h9-11H,1,3-4,6-7H2,2H3,(H,15,16)/t9?,10-,11?/m0/s1
InChIKeyUJXPCUWUBJFTGR-YVNMAJEFSA-N
XLogP1.96
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide (CID 142979862) is (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide is C=C(C)[C@@H]1CCC(F)CC1C(=O)NCC#N.
What is the InChIKey of (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The InChIKey is UJXPCUWUBJFTGR-YVNMAJEFSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-8(2)10-4-3-9(13)7-11(10)12(16)15-6-5-14/h9-11H,1,3-4,6-7H2,2H3,(H,15,16)/t9?,10-,11?/m0/s1.
What are the key properties of (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
(2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide has a molecular weight of 224.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyanomethyl)-5-fluoro-2-prop-1-en-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 142979862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).