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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Related Compounds

[3-bromo-4-(2-fluoropropan-2-yl)phenyl]methanol
CID 84706048
2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal
CID 59892064
4-(bromomethyl)-2-chloro-1-(trifluoromethyl)benzene
CID 23512765
2-bromo-1-tert-butyl-4-(2,2-dimethylpropyl)benzene
CID 59376441
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
1-(bromomethyl)-4-fluorobenzene;2,2-difluoropropane
CID 160651614
2-bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene
CID 87765486
1-bromo-5-(bromomethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 146676150
4-(bromomethyl)-1-iodo-2-(trifluoromethyl)benzene
CID 98041510
1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]-4-(bromomethyl)-2-fluorobenzene
CID 18510252
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
2-(3-bromo-4-tert-butylphenyl)acetic acid
CID 84809323

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).