2-fluoro-1H-1,4-diazepine

C5H5FN2 — CID 162076745

IUPAC2-fluoro-1H-1,4-diazepine
SMILESFC1=CN=CC=CN1
InChIInChI=1S/C5H5FN2/c6-5-4-7-2-1-3-8-5/h1-4,8H
InChIKeyZBUPCWUKKNZVOG-UHFFFAOYSA-N
MW112.11 g/mol
LogP0.94
Rot. Bonds

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

2-fluoro-1H-1,4-diazepine (PubChem CID 162076745) has the molecular formula C5H5FN2 and a molecular weight of 112.11 g/mol. Its IUPAC name is 2-fluoro-1H-1,4-diazepine.

Molecular Properties

Compound Name2-fluoro-1H-1,4-diazepine
PubChem CID162076745
Molecular FormulaC5H5FN2
Molecular Weight112.11 g/mol
Exact Mass112.04
IUPAC Name2-fluoro-1H-1,4-diazepine
SMILESFC1=CN=CC=CN1
InChIInChI=1S/C5H5FN2/c6-5-4-7-2-1-3-8-5/h1-4,8H
InChIKeyZBUPCWUKKNZVOG-UHFFFAOYSA-N
XLogP0.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.11
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-1,4-Diazepine
CID 12312963
Dihydropyrimidine
CID 1056
Dihydropyrimidinamin
CID 5231612
2,3-Dihydro-1H-1,4-diazepine
CID 12462155
Pyrimidine, 1,2-dihydro-2-methylene-(9CI)
CID 21458438
Hydro-1,4-diazepine hydrochloride
CID 22390470
1,5-Diazepinium chloride
CID 129794428
2-(Trifluoromethyl)-1,2-dihydropyrimidine
CID 19045907
2-ethenyl-2-fluoro-1H-pyrimidine
CID 68881557
(E)-1-fluoro-N-methyl-3-methyliminoprop-1-en-1-amine
CID 129103276
(1E)-1-fluoro-N-[(Z)-3-methyliminoprop-1-enyl]penta-1,4-dien-1-amine
CID 130181904
(E)-3-ethenylimino-2-fluoroprop-1-en-1-amine
CID 146594000

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1H-1,4-diazepine?
The IUPAC name of 2-fluoro-1H-1,4-diazepine (CID 162076745) is 2-fluoro-1H-1,4-diazepine.
What is the SMILES notation for 2-fluoro-1H-1,4-diazepine?
The canonical SMILES for 2-fluoro-1H-1,4-diazepine is FC1=CN=CC=CN1.
What is the InChIKey of 2-fluoro-1H-1,4-diazepine?
The InChIKey is ZBUPCWUKKNZVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN2/c6-5-4-7-2-1-3-8-5/h1-4,8H.
What are the key properties of 2-fluoro-1H-1,4-diazepine?
2-fluoro-1H-1,4-diazepine has a molecular weight of 112.11 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1H-1,4-diazepine is sourced from PubChem (CID 162076745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).