1-cyano-N-[(2,4-difluorophenyl)methyl]formamide

C9H6F2N2O — CID 115172177

IUPAC1-cyano-N-[(2,4-difluorophenyl)methyl]formamide
SMILESN#CC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C9H6F2N2O/c10-7-2-1-6(8(11)3-7)5-13-9(14)4-12/h1-3H,5H2,(H,13,14)
InChIKeyHRPKUUDZWYIIHB-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.10
Rot. Bonds2

About 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide

1-cyano-N-[(2,4-difluorophenyl)methyl]formamide (PubChem CID 115172177) has the molecular formula C9H6F2N2O and a molecular weight of 196.16 g/mol. Its IUPAC name is 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide.

Molecular Properties

Compound Name1-cyano-N-[(2,4-difluorophenyl)methyl]formamide
PubChem CID115172177
Molecular FormulaC9H6F2N2O
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name1-cyano-N-[(2,4-difluorophenyl)methyl]formamide
SMILESN#CC(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C9H6F2N2O/c10-7-2-1-6(8(11)3-7)5-13-9(14)4-12/h1-3H,5H2,(H,13,14)
InChIKeyHRPKUUDZWYIIHB-UHFFFAOYSA-N
XLogP1.10
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N'-[(2,4-difluorophenyl)methyl]oxamide
CID 115191832
2-cyano-N-[(2,4-difluorophenyl)methyl]-2-propylpentanamide
CID 62228143
3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide
CID 115184714
3-[(2,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115598131
4-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62228707
2-bromo-N-[(2,4-difluorophenyl)methyl]-6-fluorobenzamide
CID 115678323
N-[(2,4-difluorophenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 115645752
N-[(2,4-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110782194
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
N-[(2,4-difluorophenyl)methyl]-4-iodobenzamide
CID 60739464
(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide?
The IUPAC name of 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide (CID 115172177) is 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide.
What is the SMILES notation for 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide?
The canonical SMILES for 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide is N#CC(=O)NCc1ccc(F)cc1F.
What is the InChIKey of 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide?
The InChIKey is HRPKUUDZWYIIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O/c10-7-2-1-6(8(11)3-7)5-13-9(14)4-12/h1-3H,5H2,(H,13,14).
What are the key properties of 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide?
1-cyano-N-[(2,4-difluorophenyl)methyl]formamide has a molecular weight of 196.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(2,4-difluorophenyl)methyl]formamide is sourced from PubChem (CID 115172177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).