N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide

C10H13F3N2O — CID 55138729

IUPACN-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide
SMILESCC1CCC(C#N)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2O/c1-7-2-4-9(6-14,5-3-7)15-8(16)10(11,12)13/h7H,2-5H2,1H3,(H,15,16)
InChIKeyPDQISRYLLXAFSA-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.14
Rot. Bonds1

About N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide

N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide (PubChem CID 55138729) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide
PubChem CID55138729
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC NameN-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide
SMILESCC1CCC(C#N)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2O/c1-7-2-4-9(6-14,5-3-7)15-8(16)10(11,12)13/h7H,2-5H2,1H3,(H,15,16)
InChIKeyPDQISRYLLXAFSA-UHFFFAOYSA-N
XLogP2.14
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Acetamide, N-(1-cyanocyclohexyl)-
CID 199610
2-cyano-N-[1-(difluoromethyl)cyclohexyl]acetamide
CID 126793329
N-(1-cyanocyclohexyl)-3,3,3-trifluoropropanamide
CID 60731336
N-(1-cyano-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide
CID 61118959
N-(1-cyano-4-methylcyclohexyl)-3,3,3-trifluoropropanamide
CID 61119734
N-(1-cyanocyclohexyl)-2,2,2-trifluoroacetamide
CID 61121115
N-(1-cyano-4-ethylcyclohexyl)-2,2,2-trifluoroacetamide
CID 61121212
N-(1-cyanocyclohexyl)-4,4,4-trifluorobutanamide
CID 65711553
N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutanamide
CID 65711749
N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutanamide
CID 65711750
N-(4-cyanoheptan-4-yl)-3,3,3-trifluoropropanamide
CID 71917187
N-(1-cyano-4-methylcyclohexyl)-4,4-difluorocyclohexane-1-carboxamide
CID 81930952

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide (CID 55138729) is N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide is CC1CCC(C#N)(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide?
The InChIKey is PDQISRYLLXAFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-7-2-4-9(6-14,5-3-7)15-8(16)10(11,12)13/h7H,2-5H2,1H3,(H,15,16).
What are the key properties of N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide?
N-(1-cyano-4-methylcyclohexyl)-2,2,2-trifluoroacetamide has a molecular weight of 234.22 g/mol, XLogP of 2.14, 1 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)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 55138729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).