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

C8H7BrClFO — CID 3294781

IUPAC5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene
SMILESCOc1c(F)cc(CBr)cc1Cl
InChIInChI=1S/C8H7BrClFO/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-3H,4H2,1H3
InChIKeySXXSRVKICKOIEA-UHFFFAOYSA-N
MW253.50 g/mol
LogP3.38
Rot. Bonds2

About 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene

5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene (PubChem CID 3294781) has the molecular formula C8H7BrClFO and a molecular weight of 253.50 g/mol. Its IUPAC name is 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene
PubChem CID3294781
Molecular FormulaC8H7BrClFO
Molecular Weight253.50 g/mol
Exact Mass251.94
IUPAC Name5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene
SMILESCOc1c(F)cc(CBr)cc1Cl
InChIInChI=1S/C8H7BrClFO/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-3H,4H2,1H3
InChIKeySXXSRVKICKOIEA-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 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene?
The IUPAC name of 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene (CID 3294781) is 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene.
What is the SMILES notation for 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene?
The canonical SMILES for 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene is COc1c(F)cc(CBr)cc1Cl.
What is the InChIKey of 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene?
The InChIKey is SXXSRVKICKOIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClFO/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-3H,4H2,1H3.
What are the key properties of 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene?
5-(bromomethyl)-1-chloro-3-fluoro-2-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 5-(bromomethyl)-1-chloro-3-fluoro-2-methoxybenzene is sourced from PubChem (CID 3294781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).