2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene

C9H8Br2F2 — CID 143059418

IUPAC2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene
SMILESCC(F)(F)c1ccc(CBr)cc1Br
InChIInChI=1S/C9H8Br2F2/c1-9(12,13)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
InChIKeyOOCNGOUVSCSDQM-UHFFFAOYSA-N
MW313.97 g/mol
LogP4.46
Rot. Bonds2

About 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene

2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene (PubChem CID 143059418) has the molecular formula C9H8Br2F2 and a molecular weight of 313.97 g/mol. Its IUPAC name is 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene
PubChem CID143059418
Molecular FormulaC9H8Br2F2
Molecular Weight313.97 g/mol
Exact Mass311.90
IUPAC Name2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene
SMILESCC(F)(F)c1ccc(CBr)cc1Br
InChIInChI=1S/C9H8Br2F2/c1-9(12,13)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
InChIKeyOOCNGOUVSCSDQM-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.97
LogP ≤ 54.46
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-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene?
The IUPAC name of 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene (CID 143059418) is 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene.
What is the SMILES notation for 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene?
The canonical SMILES for 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene is CC(F)(F)c1ccc(CBr)cc1Br.
What is the InChIKey of 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene?
The InChIKey is OOCNGOUVSCSDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2F2/c1-9(12,13)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene?
2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene has a molecular weight of 313.97 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(bromomethyl)-1-(1,1-difluoroethyl)benzene is sourced from PubChem (CID 143059418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).