N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide

C13H12ClFN2O — CID 115183319

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide
SMILESN#CC1(C(=O)NCc2cc(Cl)ccc2F)CCC1
InChIInChI=1S/C13H12ClFN2O/c14-10-2-3-11(15)9(6-10)7-17-12(18)13(8-16)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyPDFPCDFZACVZFN-UHFFFAOYSA-N
MW266.70 g/mol
LogP2.79
Rot. Bonds3

About N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide

N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide (PubChem CID 115183319) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide
PubChem CID115183319
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide
SMILESN#CC1(C(=O)NCc2cc(Cl)ccc2F)CCC1
InChIInChI=1S/C13H12ClFN2O/c14-10-2-3-11(15)9(6-10)7-17-12(18)13(8-16)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyPDFPCDFZACVZFN-UHFFFAOYSA-N
XLogP2.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-cyanocyclopentane-1-carboxamide
CID 47121122
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
1-cyano-N-[2-(2,5-difluorophenyl)ethyl]cyclobutane-1-carboxamide
CID 115183365
N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
CID 55071184
N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183329
1-cyano-N-[(2,4-dimethylphenyl)methyl]cyclopentane-1-carboxamide
CID 47162656
1-cyano-N-[[2-(hydroxymethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 110908761
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
1-benzyl-3-[(5-chloro-2-fluorophenyl)methyl]urea
CID 110775324
1-cyano-N-[[2-(difluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 51321565
3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide
CID 115184714
1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
CID 61461994

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide (CID 115183319) is N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide is N#CC1(C(=O)NCc2cc(Cl)ccc2F)CCC1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide?
The InChIKey is PDFPCDFZACVZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c14-10-2-3-11(15)9(6-10)7-17-12(18)13(8-16)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,17,18).
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide?
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide has a molecular weight of 266.70 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide is sourced from PubChem (CID 115183319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).