5-(3-chloropropanoyl)-2-fluorobenzonitrile

C10H7ClFNO — CID 59819724

IUPAC5-(3-chloropropanoyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C(=O)CCCl)ccc1F
InChIInChI=1S/C10H7ClFNO/c11-4-3-10(14)7-1-2-9(12)8(5-7)6-13/h1-2,5H,3-4H2
InChIKeyQIFMIBJQPKQBSQ-UHFFFAOYSA-N
MW211.62 g/mol
LogP2.51
Rot. Bonds3

About 5-(3-chloropropanoyl)-2-fluorobenzonitrile

5-(3-chloropropanoyl)-2-fluorobenzonitrile (PubChem CID 59819724) has the molecular formula C10H7ClFNO and a molecular weight of 211.62 g/mol. Its IUPAC name is 5-(3-chloropropanoyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-chloropropanoyl)-2-fluorobenzonitrile
PubChem CID59819724
Molecular FormulaC10H7ClFNO
Molecular Weight211.62 g/mol
Exact Mass211.02
IUPAC Name5-(3-chloropropanoyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C(=O)CCCl)ccc1F
InChIInChI=1S/C10H7ClFNO/c11-4-3-10(14)7-1-2-9(12)8(5-7)6-13/h1-2,5H,3-4H2
InChIKeyQIFMIBJQPKQBSQ-UHFFFAOYSA-N
XLogP2.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.62
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-chloropropanoyl)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropanoyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-chloropropanoyl)-2-fluorobenzonitrile (CID 59819724) is 5-(3-chloropropanoyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-chloropropanoyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-chloropropanoyl)-2-fluorobenzonitrile is N#Cc1cc(C(=O)CCCl)ccc1F.
What is the InChIKey of 5-(3-chloropropanoyl)-2-fluorobenzonitrile?
The InChIKey is QIFMIBJQPKQBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO/c11-4-3-10(14)7-1-2-9(12)8(5-7)6-13/h1-2,5H,3-4H2.
What are the key properties of 5-(3-chloropropanoyl)-2-fluorobenzonitrile?
5-(3-chloropropanoyl)-2-fluorobenzonitrile has a molecular weight of 211.62 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropanoyl)-2-fluorobenzonitrile is sourced from PubChem (CID 59819724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).