N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide

C13H12ClFN2O — CID 115181647

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)c(Cl)c1)C(=O)C1(C#N)CC1
InChIInChI=1S/C13H12ClFN2O/c1-17(12(18)13(8-16)4-5-13)7-9-2-3-11(15)10(14)6-9/h2-3,6H,4-5,7H2,1H3
InChIKeyRDTKCSKTJXSZIT-UHFFFAOYSA-N
MW266.70 g/mol
LogP2.74
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide (PubChem CID 115181647) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
PubChem CID115181647
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)c(Cl)c1)C(=O)C1(C#N)CC1
InChIInChI=1S/C13H12ClFN2O/c1-17(12(18)13(8-16)4-5-13)7-9-2-3-11(15)10(14)6-9/h2-3,6H,4-5,7H2,1H3
InChIKeyRDTKCSKTJXSZIT-UHFFFAOYSA-N
XLogP2.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-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-[(4-chlorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 80597882
1-cyano-N-[(4-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 78994705
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
N-[(4-bromophenyl)methyl]-1-cyano-N-methylcyclopentane-1-carboxamide
CID 60678400
N-[(3-chlorophenyl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
CID 80502296
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139194
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939
N-[(3-chloro-4-fluorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157979
1-amino-N-[(3,4-difluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119717238
1-cyano-N-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 78994564
1-cyano-N-methyl-N-(pyridin-4-ylmethyl)cyclopentane-1-carboxamide
CID 47413974

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide (CID 115181647) is N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide is CN(Cc1ccc(F)c(Cl)c1)C(=O)C1(C#N)CC1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide?
The InChIKey is RDTKCSKTJXSZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c1-17(12(18)13(8-16)4-5-13)7-9-2-3-11(15)10(14)6-9/h2-3,6H,4-5,7H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide has a molecular weight of 266.70 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 115181647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).