2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene

C8H7BrClFO — CID 3863293

IUPAC2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(CBr)c1Cl
InChIInChI=1S/C8H7BrClFO/c1-12-7-3-2-6(11)5(4-9)8(7)10/h2-3H,4H2,1H3
InChIKeyBIXHHCSLGATAOQ-UHFFFAOYSA-N
MW253.50 g/mol
LogP3.38
Rot. Bonds2

About 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene

2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene (PubChem CID 3863293) has the molecular formula C8H7BrClFO and a molecular weight of 253.50 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene
PubChem CID3863293
Molecular FormulaC8H7BrClFO
Molecular Weight253.50 g/mol
Exact Mass251.94
IUPAC Name2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(CBr)c1Cl
InChIInChI=1S/C8H7BrClFO/c1-12-7-3-2-6(11)5(4-9)8(7)10/h2-3H,4H2,1H3
InChIKeyBIXHHCSLGATAOQ-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.50
LogP ≤ 53.38
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-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene?
The IUPAC name of 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene (CID 3863293) is 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene?
The canonical SMILES for 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene is COc1ccc(F)c(CBr)c1Cl.
What is the InChIKey of 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene?
The InChIKey is BIXHHCSLGATAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClFO/c1-12-7-3-2-6(11)5(4-9)8(7)10/h2-3H,4H2,1H3.
What are the key properties of 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene?
2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene has a molecular weight of 253.50 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-1-fluoro-4-methoxybenzene is sourced from PubChem (CID 3863293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).