2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene

C10H12BrFO — CID 142578239

IUPAC2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene
SMILESCOCc1cc(C)c(CBr)c(F)c1
InChIInChI=1S/C10H12BrFO/c1-7-3-8(6-13-2)4-10(12)9(7)5-11/h3-4H,5-6H2,1-2H3
InChIKeyZOGMKZZYQHLQSV-UHFFFAOYSA-N
MW247.11 g/mol
LogP3.18
Rot. Bonds3

About 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene

2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene (PubChem CID 142578239) has the molecular formula C10H12BrFO and a molecular weight of 247.11 g/mol. Its IUPAC name is 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene
PubChem CID142578239
Molecular FormulaC10H12BrFO
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Name2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene
SMILESCOCc1cc(C)c(CBr)c(F)c1
InChIInChI=1S/C10H12BrFO/c1-7-3-8(6-13-2)4-10(12)9(7)5-11/h3-4H,5-6H2,1-2H3
InChIKeyZOGMKZZYQHLQSV-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.18
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)-1-fluoro-5-(methoxymethyl)-3-methylbenzene?
The IUPAC name of 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene (CID 142578239) is 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene.
What is the SMILES notation for 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene?
The canonical SMILES for 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene is COCc1cc(C)c(CBr)c(F)c1.
What is the InChIKey of 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene?
The InChIKey is ZOGMKZZYQHLQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO/c1-7-3-8(6-13-2)4-10(12)9(7)5-11/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene?
2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene has a molecular weight of 247.11 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-fluoro-5-(methoxymethyl)-3-methylbenzene is sourced from PubChem (CID 142578239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).