1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid

C14H10BBrF6O2 — CID 159303524

IUPAC1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid
SMILESFC(F)(F)c1ccc(Br)cc1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H6BF3O2.C7H4BrF3/c9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-6-3-1-5(2-4-6)7(9,10)11/h1-4,12-13H;1-4H
InChIKeyLBPWGLFNYABVNV-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.85
Rot. Bonds1

About 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid

1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 159303524) has the molecular formula C14H10BBrF6O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID159303524
Molecular FormulaC14H10BBrF6O2
Molecular Weight414.94 g/mol
Exact Mass413.99
IUPAC Name1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid
SMILESFC(F)(F)c1ccc(Br)cc1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H6BF3O2.C7H4BrF3/c9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-6-3-1-5(2-4-6)7(9,10)11/h1-4,12-13H;1-4H
InChIKeyLBPWGLFNYABVNV-UHFFFAOYSA-N
XLogP3.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 61100365
2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid
CID 158070252
fluorooxy-[4-(trifluoromethyl)phenyl]borinic acid
CID 174717954
4-bromoaniline;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
CID 142617993
9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 160946895
[4-(2-hydroxypropan-2-yl)phenyl]boronic acid
CID 55267383
[3-(trifluoromethyl)phenyl]boronic acid
CID 160780099
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
CID 158684279
1-[bromo(difluoro)methyl]-4-(trifluoromethyl)benzene
CID 640457

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid (CID 159303524) is 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid is FC(F)(F)c1ccc(Br)cc1.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is LBPWGLFNYABVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O2.C7H4BrF3/c9-7(10,11)5-1-3-6(4-2-5)8(12)13;8-6-3-1-5(2-4-6)7(9,10)11/h1-4,12-13H;1-4H.
What are the key properties of 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid?
1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 414.94 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 159303524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).