2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene

C14H11Br2ClO — CID 156855788

IUPAC2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene
SMILESClc1ccc(OCc2ccccc2)c(CBr)c1Br
InChIInChI=1S/C14H11Br2ClO/c15-8-11-13(7-6-12(17)14(11)16)18-9-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKTPXNBYMATUWBF-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.58
Rot. Bonds4

About 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene

2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene (PubChem CID 156855788) has the molecular formula C14H11Br2ClO and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene.

Molecular Properties

Compound Name2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene
PubChem CID156855788
Molecular FormulaC14H11Br2ClO
Molecular Weight390.50 g/mol
Exact Mass387.89
IUPAC Name2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene
SMILESClc1ccc(OCc2ccccc2)c(CBr)c1Br
InChIInChI=1S/C14H11Br2ClO/c15-8-11-13(7-6-12(17)14(11)16)18-9-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyKTPXNBYMATUWBF-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene?
The IUPAC name of 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene (CID 156855788) is 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene.
What is the SMILES notation for 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene?
The canonical SMILES for 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene is Clc1ccc(OCc2ccccc2)c(CBr)c1Br.
What is the InChIKey of 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene?
The InChIKey is KTPXNBYMATUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClO/c15-8-11-13(7-6-12(17)14(11)16)18-9-10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene?
2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene has a molecular weight of 390.50 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(bromomethyl)-1-chloro-4-phenylmethoxybenzene is sourced from PubChem (CID 156855788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).