N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C10H13F3N2O — CID 112688074

IUPACN-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)8-4-2-1-3-7(8)9(16)15-6-5-14/h7-8H,1-4,6H2,(H,15,16)
InChIKeyTXAPNQXBZPQKOT-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.99
Rot. Bonds2

About N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 112688074) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID112688074
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC NameN-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)8-4-2-1-3-7(8)9(16)15-6-5-14/h7-8H,1-4,6H2,(H,15,16)
InChIKeyTXAPNQXBZPQKOT-UHFFFAOYSA-N
XLogP1.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-[2-(trifluoromethyl)cyclohexyl]propanamide
CID 176432926
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 53509297
2-cyclohexyl-N-(2-fluoroethyl)acetamide
CID 18360952
2,2,2-trifluoro-N-[2-(4-oxocyclohexyl)ethyl]acetamide
CID 54403503
4-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 68084954
4,4-difluoro-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 81932123
4,4-difluoro-N-(prop-2-yn-1-yl)cyclohexane-1-carboxamide
CID 81933360
2,2,2-trifluoro-N-[3-(4-oxocyclohexyl)propyl]acetamide
CID 88547452
N-(2,2,2-trifluoroethyl)cyclohexanecarboxamide
CID 89487170
4-(4,4-Difluorocyclohexyl)pyrrolidin-2-one
CID 89500504
4-methyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 89760500
2-(3,3-difluorocyclohexyl)-N-pentan-2-ylacetamide
CID 90155064

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 112688074) is N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is TXAPNQXBZPQKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c11-10(12,13)8-4-2-1-3-7(8)9(16)15-6-5-14/h7-8H,1-4,6H2,(H,15,16).
What are the key properties of N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 234.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 112688074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).