(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone

C14H16Br2ClNO — CID 116639514

IUPAC(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCCCCC1CBr
InChIInChI=1S/C14H16Br2ClNO/c15-9-11-4-2-1-3-7-18(11)14(19)10-5-6-12(16)13(17)8-10/h5-6,8,11H,1-4,7,9H2
InChIKeyKZRNPVIPPZFDKC-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.88
Rot. Bonds2

About (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone

(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone (PubChem CID 116639514) has the molecular formula C14H16Br2ClNO and a molecular weight of 409.55 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
PubChem CID116639514
Molecular FormulaC14H16Br2ClNO
Molecular Weight409.55 g/mol
Exact Mass406.93
IUPAC Name(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCCCCC1CBr
InChIInChI=1S/C14H16Br2ClNO/c15-9-11-4-2-1-3-7-18(11)14(19)10-5-6-12(16)13(17)8-10/h5-6,8,11H,1-4,7,9H2
InChIKeyKZRNPVIPPZFDKC-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.88
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-chloro-4-methylphenyl)methanone
CID 80659471
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
1-(4-bromo-3-chlorobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 81307263
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The IUPAC name of (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone (CID 116639514) is (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone is O=C(c1ccc(Br)c(Cl)c1)N1CCCCCC1CBr.
What is the InChIKey of (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
The InChIKey is KZRNPVIPPZFDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2ClNO/c15-9-11-4-2-1-3-7-18(11)14(19)10-5-6-12(16)13(17)8-10/h5-6,8,11H,1-4,7,9H2.
What are the key properties of (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone?
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone has a molecular weight of 409.55 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116639514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).