1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene

C8H3BrClF5 — CID 171001498

IUPAC1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene
SMILESFC(F)c1ccc(Br)c(Cl)c1C(F)(F)F
InChIInChI=1S/C8H3BrClF5/c9-4-2-1-3(7(11)12)5(6(4)10)8(13,14)15/h1-2,7H
InChIKeyMTECVGMYNKPIEJ-UHFFFAOYSA-N
MW309.46 g/mol
LogP5.06
Rot. Bonds1

About 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene

1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene (PubChem CID 171001498) has the molecular formula C8H3BrClF5 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene
PubChem CID171001498
Molecular FormulaC8H3BrClF5
Molecular Weight309.46 g/mol
Exact Mass307.90
IUPAC Name1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene
SMILESFC(F)c1ccc(Br)c(Cl)c1C(F)(F)F
InChIInChI=1S/C8H3BrClF5/c9-4-2-1-3(7(11)12)5(6(4)10)8(13,14)15/h1-2,7H
InChIKeyMTECVGMYNKPIEJ-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-bromo-2-chloro-6-(difluoromethyl)benzoic acid
CID 131362271
2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene
CID 171002749
2-bromo-4-(difluoromethyl)-6-fluoro-3-(trifluoromethyl)pyridine
CID 130109578
1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 106765023
4-bromo-2-chloro-6-(difluoromethyl)-3-(trifluoromethyl)pyridine
CID 118806264
2-bromo-3-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine
CID 118995680
2-chloro-1-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)benzene
CID 171009202
1-chloro-3-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)benzene
CID 171009081
1-bromo-2,3,4-tris(trifluoromethyl)benzene
CID 18349903
1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one
CID 171367690
4-bromo-2-(difluoromethyl)-3-(trifluoromethyl)pyridine
CID 118817041
[6-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]methanamine
CID 130069997

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene (CID 171001498) is 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene is FC(F)c1ccc(Br)c(Cl)c1C(F)(F)F.
What is the InChIKey of 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene?
The InChIKey is MTECVGMYNKPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF5/c9-4-2-1-3(7(11)12)5(6(4)10)8(13,14)15/h1-2,7H.
What are the key properties of 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene?
1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene has a molecular weight of 309.46 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 171001498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).