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

C14H16Br3NO — CID 114022996

IUPAC[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCCCC1CBr
InChIInChI=1S/C14H16Br3NO/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
InChIKeyHUEGNPDFCKNOCR-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.99
Rot. Bonds2

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

[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone (PubChem CID 114022996) has the molecular formula C14H16Br3NO and a molecular weight of 454.00 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
PubChem CID114022996
Molecular FormulaC14H16Br3NO
Molecular Weight454.00 g/mol
Exact Mass450.88
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCCCC1CBr
InChIInChI=1S/C14H16Br3NO/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
InChIKeyHUEGNPDFCKNOCR-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.99
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)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80678250
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636147
methyl 2-[1-(3,5-dibromobenzoyl)piperidin-2-yl]acetate
CID 103908243
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone (CID 114022996) is [2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone is O=C(c1cc(Br)cc(Br)c1)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone?
The InChIKey is HUEGNPDFCKNOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br3NO/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-dibromophenyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone has a molecular weight of 454.00 g/mol, XLogP of 4.99, 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-dibromophenyl)methanone is sourced from PubChem (CID 114022996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).