(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone

C14H16BrClFNO — CID 107956864

IUPAC(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(F)c(Br)c1)N1CCCCCC1CCl
InChIInChI=1S/C14H16BrClFNO/c15-12-8-10(5-6-13(12)17)14(19)18-7-3-1-2-4-11(18)9-16/h5-6,8,11H,1-4,7,9H2
InChIKeyKWYRZKCBOQIIOG-UHFFFAOYSA-N
MW348.64 g/mol
LogP4.21
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone

(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone (PubChem CID 107956864) has the molecular formula C14H16BrClFNO and a molecular weight of 348.64 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
PubChem CID107956864
Molecular FormulaC14H16BrClFNO
Molecular Weight348.64 g/mol
Exact Mass347.01
IUPAC Name(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(F)c(Br)c1)N1CCCCCC1CCl
InChIInChI=1S/C14H16BrClFNO/c15-12-8-10(5-6-13(12)17)14(19)18-7-3-1-2-4-11(18)9-16/h5-6,8,11H,1-4,7,9H2
InChIKeyKWYRZKCBOQIIOG-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.64
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 113354392
3-amino-N-[[1-(3-bromo-4-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578179
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107966335
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 79757723
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone (CID 107956864) is (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone is O=C(c1ccc(F)c(Br)c1)N1CCCCCC1CCl.
What is the InChIKey of (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
The InChIKey is KWYRZKCBOQIIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFNO/c15-12-8-10(5-6-13(12)17)14(19)18-7-3-1-2-4-11(18)9-16/h5-6,8,11H,1-4,7,9H2.
What are the key properties of (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone?
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone has a molecular weight of 348.64 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone is sourced from PubChem (CID 107956864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).