2-(bromomethyl)-1-fluoro-3-methylbenzene

C8H8BrF — CID 44717757

IUPAC2-(bromomethyl)-1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1CBr
InChIInChI=1S/C8H8BrF/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3
InChIKeyLSAOKFGJYQSNFU-UHFFFAOYSA-N
MW203.05 g/mol
LogP3.03
Rot. Bonds1

About 2-(bromomethyl)-1-fluoro-3-methylbenzene

2-(bromomethyl)-1-fluoro-3-methylbenzene (PubChem CID 44717757) has the molecular formula C8H8BrF and a molecular weight of 203.05 g/mol. Its IUPAC name is 2-(bromomethyl)-1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-fluoro-3-methylbenzene
PubChem CID44717757
Molecular FormulaC8H8BrF
Molecular Weight203.05 g/mol
Exact Mass201.98
IUPAC Name2-(bromomethyl)-1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1CBr
InChIInChI=1S/C8H8BrF/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3
InChIKeyLSAOKFGJYQSNFU-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.05
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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)-1-fluoro-3-methylbenzene?
The IUPAC name of 2-(bromomethyl)-1-fluoro-3-methylbenzene (CID 44717757) is 2-(bromomethyl)-1-fluoro-3-methylbenzene.
What is the SMILES notation for 2-(bromomethyl)-1-fluoro-3-methylbenzene?
The canonical SMILES for 2-(bromomethyl)-1-fluoro-3-methylbenzene is Cc1cccc(F)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-fluoro-3-methylbenzene?
The InChIKey is LSAOKFGJYQSNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3.
What are the key properties of 2-(bromomethyl)-1-fluoro-3-methylbenzene?
2-(bromomethyl)-1-fluoro-3-methylbenzene has a molecular weight of 203.05 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-fluoro-3-methylbenzene is sourced from PubChem (CID 44717757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).