3-fluoro-1-propan-2-yl-2,7-dihydroazepine

C9H14FN — CID 166157399

IUPAC3-fluoro-1-propan-2-yl-2,7-dihydroazepine
SMILESCC(C)N1CC=CC=C(F)C1
InChIInChI=1S/C9H14FN/c1-8(2)11-6-4-3-5-9(10)7-11/h3-5,8H,6-7H2,1-2H3
InChIKeyOSEGUMDXWVFMNI-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.12
Rot. Bonds1

About 3-fluoro-1-propan-2-yl-2,7-dihydroazepine

3-fluoro-1-propan-2-yl-2,7-dihydroazepine (PubChem CID 166157399) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 3-fluoro-1-propan-2-yl-2,7-dihydroazepine.

Molecular Properties

Compound Name3-fluoro-1-propan-2-yl-2,7-dihydroazepine
PubChem CID166157399
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name3-fluoro-1-propan-2-yl-2,7-dihydroazepine
SMILESCC(C)N1CC=CC=C(F)C1
InChIInChI=1S/C9H14FN/c1-8(2)11-6-4-3-5-9(10)7-11/h3-5,8H,6-7H2,1-2H3
InChIKeyOSEGUMDXWVFMNI-UHFFFAOYSA-N
XLogP2.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-fluoro-1-propan-2-yl-2,7-dihydroazepine 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 3-fluoro-1-propan-2-yl-2,7-dihydroazepine?
The IUPAC name of 3-fluoro-1-propan-2-yl-2,7-dihydroazepine (CID 166157399) is 3-fluoro-1-propan-2-yl-2,7-dihydroazepine.
What is the SMILES notation for 3-fluoro-1-propan-2-yl-2,7-dihydroazepine?
The canonical SMILES for 3-fluoro-1-propan-2-yl-2,7-dihydroazepine is CC(C)N1CC=CC=C(F)C1.
What is the InChIKey of 3-fluoro-1-propan-2-yl-2,7-dihydroazepine?
The InChIKey is OSEGUMDXWVFMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-8(2)11-6-4-3-5-9(10)7-11/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-fluoro-1-propan-2-yl-2,7-dihydroazepine?
3-fluoro-1-propan-2-yl-2,7-dihydroazepine has a molecular weight of 155.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-propan-2-yl-2,7-dihydroazepine is sourced from PubChem (CID 166157399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).