N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide

C11H15F3N2O — CID 61119734

IUPACN-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide
SMILESCC1CCC(C#N)(NC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O/c1-8-2-4-10(7-15,5-3-8)16-9(17)6-11(12,13)14/h8H,2-6H2,1H3,(H,16,17)
InChIKeyABNUEWUKQSEKID-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.53
Rot. Bonds2

About N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide

N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide (PubChem CID 61119734) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide
PubChem CID61119734
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC NameN-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide
SMILESCC1CCC(C#N)(NC(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O/c1-8-2-4-10(7-15,5-3-8)16-9(17)6-11(12,13)14/h8H,2-6H2,1H3,(H,16,17)
InChIKeyABNUEWUKQSEKID-UHFFFAOYSA-N
XLogP2.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide (CID 61119734) is N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide is CC1CCC(C#N)(NC(=O)CC(F)(F)F)CC1.
What is the InChIKey of N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide?
The InChIKey is ABNUEWUKQSEKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-8-2-4-10(7-15,5-3-8)16-9(17)6-11(12,13)14/h8H,2-6H2,1H3,(H,16,17).
What are the key properties of N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide?
N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide has a molecular weight of 248.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 61119734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).