(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone

C14H16Br2FNO — CID 114561150

IUPAC(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCCCC1CBr
InChIInChI=1S/C14H16Br2FNO/c15-9-10-5-2-1-3-8-18(10)14(19)13-11(16)6-4-7-12(13)17/h4,6-7,10H,1-3,5,8-9H2
InChIKeyWUWSAUDYBVIZTR-UHFFFAOYSA-N
MW393.09 g/mol
LogP4.37
Rot. Bonds2

About (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone

(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone (PubChem CID 114561150) has the molecular formula C14H16Br2FNO and a molecular weight of 393.09 g/mol. Its IUPAC name is (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
PubChem CID114561150
Molecular FormulaC14H16Br2FNO
Molecular Weight393.09 g/mol
Exact Mass390.96
IUPAC Name(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCCCC1CBr
InChIInChI=1S/C14H16Br2FNO/c15-9-10-5-2-1-3-8-18(10)14(19)13-11(16)6-4-7-12(13)17/h4,6-7,10H,1-3,5,8-9H2
InChIKeyWUWSAUDYBVIZTR-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.09
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 114558491
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016765
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-6-fluorophenyl)methanone
CID 115678205
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 116639495
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(2-bromo-6-fluorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 114559410
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The IUPAC name of (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone (CID 114561150) is (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone is O=C(c1c(F)cccc1Br)N1CCCCCC1CBr.
What is the InChIKey of (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The InChIKey is WUWSAUDYBVIZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2FNO/c15-9-10-5-2-1-3-8-18(10)14(19)13-11(16)6-4-7-12(13)17/h4,6-7,10H,1-3,5,8-9H2.
What are the key properties of (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone has a molecular weight of 393.09 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone is sourced from PubChem (CID 114561150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).