1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine

C9H16FN — CID 178173585

IUPAC1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine
SMILESCCN1CCCC(F)=CC1C
InChIInChI=1S/C9H16FN/c1-3-11-6-4-5-9(10)7-8(11)2/h7-8H,3-6H2,1-2H3
InChIKeyBAQCJRPIBHPGNF-UHFFFAOYSA-N
MW157.23 g/mol
LogP2.34
Rot. Bonds1

About 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine

1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 178173585) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine
PubChem CID178173585
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine
SMILESCCN1CCCC(F)=CC1C
InChIInChI=1S/C9H16FN/c1-3-11-6-4-5-9(10)7-8(11)2/h7-8H,3-6H2,1-2H3
InChIKeyBAQCJRPIBHPGNF-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 1-ethyl-5-fluoro-7-methyl-2,3,4,7-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 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine (CID 178173585) is 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine is CCN1CCCC(F)=CC1C.
What is the InChIKey of 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is BAQCJRPIBHPGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN/c1-3-11-6-4-5-9(10)7-8(11)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine?
1-ethyl-5-fluoro-7-methyl-2,3,4,7-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 1-ethyl-5-fluoro-7-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 178173585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).