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

C12H10ClFN2O — CID 80591814

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H10ClFN2O/c13-9-5-8(1-2-10(9)14)6-16-11(17)12(7-15)3-4-12/h1-2,5H,3-4,6H2,(H,16,17)
InChIKeyQZJTXNROSGFYDG-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.40
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 80591814) has the molecular formula C12H10ClFN2O and a molecular weight of 252.68 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
PubChem CID80591814
Molecular FormulaC12H10ClFN2O
Molecular Weight252.68 g/mol
Exact Mass252.05
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H10ClFN2O/c13-9-5-8(1-2-10(9)14)6-16-11(17)12(7-15)3-4-12/h1-2,5H,3-4,6H2,(H,16,17)
InChIKeyQZJTXNROSGFYDG-UHFFFAOYSA-N
XLogP2.40
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-cyanocyclopentane-1-carboxamide
CID 47121122
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183319
N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
CID 55071184
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 115181647
1-cyano-N-[(4-ethylphenyl)methyl]cyclopropane-1-carboxamide
CID 106899829
1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 62531746
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 62539440
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119707914
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide (CID 80591814) is N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide is N#CC1(C(=O)NCc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is QZJTXNROSGFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O/c13-9-5-8(1-2-10(9)14)6-16-11(17)12(7-15)3-4-12/h1-2,5H,3-4,6H2,(H,16,17).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 252.68 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 80591814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).