2-fluoro-2H-1,4-benzodiazepine

C9H7FN2 — CID 151308388

IUPAC2-fluoro-2H-1,4-benzodiazepine
SMILESFC1C=NC=c2ccccc2=N1
InChIInChI=1S/C9H7FN2/c10-9-6-11-5-7-3-1-2-4-8(7)12-9/h1-6,9H
InChIKeyODXFJXNUDKTJIC-UHFFFAOYSA-N
MW162.17 g/mol
LogP0.42
Rot. Bonds

About 2-fluoro-2H-1,4-benzodiazepine

2-fluoro-2H-1,4-benzodiazepine (PubChem CID 151308388) has the molecular formula C9H7FN2 and a molecular weight of 162.17 g/mol. Its IUPAC name is 2-fluoro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name2-fluoro-2H-1,4-benzodiazepine
PubChem CID151308388
Molecular FormulaC9H7FN2
Molecular Weight162.17 g/mol
Exact Mass162.06
IUPAC Name2-fluoro-2H-1,4-benzodiazepine
SMILESFC1C=NC=c2ccccc2=N1
InChIInChI=1S/C9H7FN2/c10-9-6-11-5-7-3-1-2-4-8(7)12-9/h1-6,9H
InChIKeyODXFJXNUDKTJIC-UHFFFAOYSA-N
XLogP0.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2H-1,4-benzodiazepine?
The IUPAC name of 2-fluoro-2H-1,4-benzodiazepine (CID 151308388) is 2-fluoro-2H-1,4-benzodiazepine.
What is the SMILES notation for 2-fluoro-2H-1,4-benzodiazepine?
The canonical SMILES for 2-fluoro-2H-1,4-benzodiazepine is FC1C=NC=c2ccccc2=N1.
What is the InChIKey of 2-fluoro-2H-1,4-benzodiazepine?
The InChIKey is ODXFJXNUDKTJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2/c10-9-6-11-5-7-3-1-2-4-8(7)12-9/h1-6,9H.
What are the key properties of 2-fluoro-2H-1,4-benzodiazepine?
2-fluoro-2H-1,4-benzodiazepine has a molecular weight of 162.17 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2H-1,4-benzodiazepine is sourced from PubChem (CID 151308388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).