2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid

C21H14BF7O3 — CID 158070252

IUPAC2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid
SMILESO=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H8F4O.C7H6BF3O2/c15-13-7-10(1-2-11(13)8-19)9-3-5-12(6-4-9)14(16,17)18;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-8H;1-4,12-13H
InChIKeyFLSUHTUSHZKPJC-UHFFFAOYSA-N
MW458.14 g/mol
LogP4.71
Rot. Bonds3

About 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid

2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158070252) has the molecular formula C21H14BF7O3 and a molecular weight of 458.14 g/mol. Its IUPAC name is 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID158070252
Molecular FormulaC21H14BF7O3
Molecular Weight458.14 g/mol
Exact Mass458.09
IUPAC Name2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid
SMILESO=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H8F4O.C7H6BF3O2/c15-13-7-10(1-2-11(13)8-19)9-3-5-12(6-4-9)14(16,17)18;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-8H;1-4,12-13H
InChIKeyFLSUHTUSHZKPJC-UHFFFAOYSA-N
XLogP4.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.14
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid
CID 159303524
2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde
CID 169111091
2-fluoro-4-(2,3,4,5,6-pentamethylphenyl)benzaldehyde
CID 63424637
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
4-(trifluoromethyl)phthalaldehyde
CID 23496648
[4-(3-formylphenyl)phenyl]boronic acid
CID 23005401
1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid
CID 158474582
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
N-[4-(3-fluoro-4-formylphenyl)phenyl]cyclopropanecarboxamide
CID 118494882
1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde
CID 158629586
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 129270584
4-(3,4-difluorophenyl)-2-hydroxybenzaldehyde
CID 53220375

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid (CID 158070252) is 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid is O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is FLSUHTUSHZKPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4O.C7H6BF3O2/c15-13-7-10(1-2-11(13)8-19)9-3-5-12(6-4-9)14(16,17)18;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-8H;1-4,12-13H.
What are the key properties of 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid?
2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 458.14 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(trifluoromethyl)phenyl]benzaldehyde;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158070252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).