N-[(3-cyano-4-fluorophenyl)methyl]formamide

C9H7FN2O — CID 87090895

IUPACN-[(3-cyano-4-fluorophenyl)methyl]formamide
SMILESN#Cc1cc(CNC=O)ccc1F
InChIInChI=1S/C9H7FN2O/c10-9-2-1-7(5-12-6-13)3-8(9)4-11/h1-3,6H,5H2,(H,12,13)
InChIKeyITXYLWKZYITZSF-UHFFFAOYSA-N
MW178.17 g/mol
LogP0.94
Rot. Bonds3

About N-[(3-cyano-4-fluorophenyl)methyl]formamide

N-[(3-cyano-4-fluorophenyl)methyl]formamide (PubChem CID 87090895) has the molecular formula C9H7FN2O and a molecular weight of 178.17 g/mol. Its IUPAC name is N-[(3-cyano-4-fluorophenyl)methyl]formamide.

Molecular Properties

Compound NameN-[(3-cyano-4-fluorophenyl)methyl]formamide
PubChem CID87090895
Molecular FormulaC9H7FN2O
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC NameN-[(3-cyano-4-fluorophenyl)methyl]formamide
SMILESN#Cc1cc(CNC=O)ccc1F
InChIInChI=1S/C9H7FN2O/c10-9-2-1-7(5-12-6-13)3-8(9)4-11/h1-3,6H,5H2,(H,12,13)
InChIKeyITXYLWKZYITZSF-UHFFFAOYSA-N
XLogP0.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-cyano-4-fluorophenyl)methyl]formamide 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-ethynyl-3-fluorophenyl)methyl]formamide
CID 166458706
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
2-fluoro-5-prop-2-enylbenzonitrile
CID 24721770

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4-fluorophenyl)methyl]formamide?
The IUPAC name of N-[(3-cyano-4-fluorophenyl)methyl]formamide (CID 87090895) is N-[(3-cyano-4-fluorophenyl)methyl]formamide.
What is the SMILES notation for N-[(3-cyano-4-fluorophenyl)methyl]formamide?
The canonical SMILES for N-[(3-cyano-4-fluorophenyl)methyl]formamide is N#Cc1cc(CNC=O)ccc1F.
What is the InChIKey of N-[(3-cyano-4-fluorophenyl)methyl]formamide?
The InChIKey is ITXYLWKZYITZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O/c10-9-2-1-7(5-12-6-13)3-8(9)4-11/h1-3,6H,5H2,(H,12,13).
What are the key properties of N-[(3-cyano-4-fluorophenyl)methyl]formamide?
N-[(3-cyano-4-fluorophenyl)methyl]formamide has a molecular weight of 178.17 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4-fluorophenyl)methyl]formamide is sourced from PubChem (CID 87090895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).