1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide

C11H15F3N2O — CID 63226757

IUPAC1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H15F3N2O/c12-11(13,14)6-7-16-9(17)10(8-15)4-2-1-3-5-10/h1-7H2,(H,16,17)
InChIKeyMHUXBBUMCOJNEC-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.53
Rot. Bonds3

About 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide

1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide (PubChem CID 63226757) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
PubChem CID63226757
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H15F3N2O/c12-11(13,14)6-7-16-9(17)10(8-15)4-2-1-3-5-10/h1-7H2,(H,16,17)
InChIKeyMHUXBBUMCOJNEC-UHFFFAOYSA-N
XLogP2.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide (CID 63226757) is 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide is N#CC1(C(=O)NCCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide?
The InChIKey is MHUXBBUMCOJNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c12-11(13,14)6-7-16-9(17)10(8-15)4-2-1-3-5-10/h1-7H2,(H,16,17).
What are the key properties of 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide?
1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide has a molecular weight of 248.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 63226757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).