1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene

C7HBrF6 — CID 169336513

IUPAC1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene
SMILESFc1cc(Br)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C7HBrF6/c8-2-1-3(9)4(7(12,13)14)6(11)5(2)10/h1H
InChIKeyHPSYMCBVQVSTDK-UHFFFAOYSA-N
MW278.98 g/mol
LogP3.89
Rot. Bonds

About 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene

1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene (PubChem CID 169336513) has the molecular formula C7HBrF6 and a molecular weight of 278.98 g/mol. Its IUPAC name is 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene
PubChem CID169336513
Molecular FormulaC7HBrF6
Molecular Weight278.98 g/mol
Exact Mass277.92
IUPAC Name1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene
SMILESFc1cc(Br)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C7HBrF6/c8-2-1-3(9)4(7(12,13)14)6(11)5(2)10/h1H
InChIKeyHPSYMCBVQVSTDK-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.98
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene
CID 170917204
1-bromo-2,3,4-trifluoro-5-(trifluoromethyl)benzene
CID 87725654
1,5-dibromo-2,3,4-tris(trifluoromethyl)benzene
CID 162536983
[2,3,5-trifluoro-4-(trifluoromethyl)phenyl]methanol
CID 131300791
1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene
CID 171000164
1-bromo-5-(difluoromethyl)-3-fluoro-2-(trifluoromethyl)benzene
CID 171007965
1-bromo-2,5-difluoro-4-(trifluoromethyl)benzene
CID 22566588
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
2-(3-bromo-2,5,6-trifluorophenyl)propan-2-ol
CID 117113950
2,4,6-trifluoro-3-(trifluoromethyl)benzaldehyde
CID 19995599
5-chloro-1,3-difluoro-2-(trifluoromethyl)benzene
CID 23450922
2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
CID 2777996

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene (CID 169336513) is 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene is Fc1cc(Br)c(F)c(F)c1C(F)(F)F.
What is the InChIKey of 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene?
The InChIKey is HPSYMCBVQVSTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBrF6/c8-2-1-3(9)4(7(12,13)14)6(11)5(2)10/h1H.
What are the key properties of 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene?
1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene has a molecular weight of 278.98 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 169336513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).