4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine

C9H16FN — CID 166157427

IUPAC4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1CCC=C(F)CC1
InChIInChI=1S/C9H16FN/c1-8(2)11-6-3-4-9(10)5-7-11/h4,8H,3,5-7H2,1-2H3
InChIKeyFKMCLFKKEQEDJS-UHFFFAOYSA-N
MW157.23 g/mol
LogP2.34
Rot. Bonds1

About 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine

4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine (PubChem CID 166157427) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine
PubChem CID166157427
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1CCC=C(F)CC1
InChIInChI=1S/C9H16FN/c1-8(2)11-6-3-4-9(10)5-7-11/h4,8H,3,5-7H2,1-2H3
InChIKeyFKMCLFKKEQEDJS-UHFFFAOYSA-N
XLogP2.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine 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 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine (CID 166157427) is 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine is CC(C)N1CCC=C(F)CC1.
What is the InChIKey of 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The InChIKey is FKMCLFKKEQEDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN/c1-8(2)11-6-3-4-9(10)5-7-11/h4,8H,3,5-7H2,1-2H3.
What are the key properties of 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine?
4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine has a molecular weight of 157.23 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-propan-2-yl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 166157427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).