3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene

C8H4Br2F4 — CID 171007707

IUPAC3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
SMILESFc1c(CBr)ccc(C(F)(F)F)c1Br
InChIInChI=1S/C8H4Br2F4/c9-3-4-1-2-5(8(12,13)14)6(10)7(4)11/h1-2H,3H2
InChIKeyJXVOUWMBNZLACW-UHFFFAOYSA-N
MW335.92 g/mol
LogP4.50
Rot. Bonds1

About 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene

3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene (PubChem CID 171007707) has the molecular formula C8H4Br2F4 and a molecular weight of 335.92 g/mol. Its IUPAC name is 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
PubChem CID171007707
Molecular FormulaC8H4Br2F4
Molecular Weight335.92 g/mol
Exact Mass333.86
IUPAC Name3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
SMILESFc1c(CBr)ccc(C(F)(F)F)c1Br
InChIInChI=1S/C8H4Br2F4/c9-3-4-1-2-5(8(12,13)14)6(10)7(4)11/h1-2H,3H2
InChIKeyJXVOUWMBNZLACW-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 54.50
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

bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 139698449
2-(bromomethyl)-3-fluoro-1,4-bis(trifluoromethyl)benzene
CID 134623922
1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
CID 121234690
5-bromo-1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533788
2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene
CID 169008633
[3-bromo-2-iodo-4-(trifluoromethyl)phenyl]methanol
CID 171002471
1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
CID 135742793
3-bromo-2-(bromomethyl)-4-(trifluoromethyl)pyridine
CID 130951517
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
2-bromo-1-(bromomethyl)-3-fluoro-4-iodobenzene
CID 98041507
2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline
CID 134630714
2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene
CID 171002696

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene (CID 171007707) is 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene is Fc1c(CBr)ccc(C(F)(F)F)c1Br.
What is the InChIKey of 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is JXVOUWMBNZLACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2F4/c9-3-4-1-2-5(8(12,13)14)6(10)7(4)11/h1-2H,3H2.
What are the key properties of 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene?
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 335.92 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171007707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).