2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine

C11H18FN — CID 137387877

IUPAC2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine
SMILESCCC(C)CC1=CC(F)NCC=C1
InChIInChI=1S/C11H18FN/c1-3-9(2)7-10-5-4-6-13-11(12)8-10/h4-5,8-9,11,13H,3,6-7H2,1-2H3
InChIKeyKMVBYWSEULOUFM-UHFFFAOYSA-N
MW183.27 g/mol
LogP2.80
Rot. Bonds3

About 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine

2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine (PubChem CID 137387877) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine.

Molecular Properties

Compound Name2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine
PubChem CID137387877
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine
SMILESCCC(C)CC1=CC(F)NCC=C1
InChIInChI=1S/C11H18FN/c1-3-9(2)7-10-5-4-6-13-11(12)8-10/h4-5,8-9,11,13H,3,6-7H2,1-2H3
InChIKeyKMVBYWSEULOUFM-UHFFFAOYSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine 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 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine?
The IUPAC name of 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine (CID 137387877) is 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine.
What is the SMILES notation for 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine?
The canonical SMILES for 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine is CCC(C)CC1=CC(F)NCC=C1.
What is the InChIKey of 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine?
The InChIKey is KMVBYWSEULOUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN/c1-3-9(2)7-10-5-4-6-13-11(12)8-10/h4-5,8-9,11,13H,3,6-7H2,1-2H3.
What are the key properties of 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine?
2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine has a molecular weight of 183.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methylbutyl)-2,7-dihydro-1H-azepine is sourced from PubChem (CID 137387877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).