7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

C9H11FN2 — CID 25418469

IUPAC7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESFc1ccc2c(c1)CNCCN2
InChIInChI=1S/C9H11FN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2
InChIKeyNNXGSKKLUSOLHT-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.34
Rot. Bonds

About 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (PubChem CID 25418469) has the molecular formula C9H11FN2 and a molecular weight of 166.20 g/mol. Its IUPAC name is 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
PubChem CID25418469
Molecular FormulaC9H11FN2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESFc1ccc2c(c1)CNCCN2
InChIInChI=1S/C9H11FN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2
InChIKeyNNXGSKKLUSOLHT-UHFFFAOYSA-N
XLogP1.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The IUPAC name of 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (CID 25418469) is 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is Fc1ccc2c(c1)CNCCN2.
What is the InChIKey of 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The InChIKey is NNXGSKKLUSOLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2.
What are the key properties of 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine has a molecular weight of 166.20 g/mol, XLogP of 1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 25418469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).