1-fluoro-2-methyl-5-prop-1-en-2-ylazepine

C10H12FN — CID 123157133

IUPAC1-fluoro-2-methyl-5-prop-1-en-2-ylazepine
SMILESC=C(C)C1=CC=C(C)N(F)C=C1
InChIInChI=1S/C10H12FN/c1-8(2)10-5-4-9(3)12(11)7-6-10/h4-7H,1H2,2-3H3
InChIKeySYZYZBHQJJPVQF-UHFFFAOYSA-N
MW165.21 g/mol
LogP3.11
Rot. Bonds1

About 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine

1-fluoro-2-methyl-5-prop-1-en-2-ylazepine (PubChem CID 123157133) has the molecular formula C10H12FN and a molecular weight of 165.21 g/mol. Its IUPAC name is 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine.

Molecular Properties

Compound Name1-fluoro-2-methyl-5-prop-1-en-2-ylazepine
PubChem CID123157133
Molecular FormulaC10H12FN
Molecular Weight165.21 g/mol
Exact Mass165.10
IUPAC Name1-fluoro-2-methyl-5-prop-1-en-2-ylazepine
SMILESC=C(C)C1=CC=C(C)N(F)C=C1
InChIInChI=1S/C10H12FN/c1-8(2)10-5-4-9(3)12(11)7-6-10/h4-7H,1H2,2-3H3
InChIKeySYZYZBHQJJPVQF-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine 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-fluoro-2-methyl-5-prop-1-en-2-ylazepine?
The IUPAC name of 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine (CID 123157133) is 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine.
What is the SMILES notation for 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine?
The canonical SMILES for 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine is C=C(C)C1=CC=C(C)N(F)C=C1.
What is the InChIKey of 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine?
The InChIKey is SYZYZBHQJJPVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN/c1-8(2)10-5-4-9(3)12(11)7-6-10/h4-7H,1H2,2-3H3.
What are the key properties of 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine?
1-fluoro-2-methyl-5-prop-1-en-2-ylazepine has a molecular weight of 165.21 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-5-prop-1-en-2-ylazepine is sourced from PubChem (CID 123157133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).