[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone

C14H16BrCl2NO — CID 116639616

IUPAC[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCCCCC1CBr
InChIInChI=1S/C14H16BrCl2NO/c15-9-13-4-2-1-3-5-18(13)14(19)10-6-11(16)8-12(17)7-10/h6-8,13H,1-5,9H2
InChIKeyXSYCBXYTBHPIIE-UHFFFAOYSA-N
MW365.10 g/mol
LogP4.77
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone

[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone (PubChem CID 116639616) has the molecular formula C14H16BrCl2NO and a molecular weight of 365.10 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
PubChem CID116639616
Molecular FormulaC14H16BrCl2NO
Molecular Weight365.10 g/mol
Exact Mass362.98
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCCCCC1CBr
InChIInChI=1S/C14H16BrCl2NO/c15-9-13-4-2-1-3-5-18(13)14(19)10-6-11(16)8-12(17)7-10/h6-8,13H,1-5,9H2
InChIKeyXSYCBXYTBHPIIE-UHFFFAOYSA-N
XLogP4.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.10
LogP ≤ 54.77
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

[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 116639152
(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635898
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
1-[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541789
(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone (CID 116639616) is [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone?
The InChIKey is XSYCBXYTBHPIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2NO/c15-9-13-4-2-1-3-5-18(13)14(19)10-6-11(16)8-12(17)7-10/h6-8,13H,1-5,9H2.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone has a molecular weight of 365.10 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone is sourced from PubChem (CID 116639616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).