4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde

C9H3BrF6O — CID 163388467

IUPAC4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(C(F)(F)F)cc(Br)c(C(F)F)c1F
InChIInChI=1S/C9H3BrF6O/c10-5-1-4(9(14,15)16)3(2-17)7(11)6(5)8(12)13/h1-2,8H
InChIKeyYOGDDIPGQMEHNF-UHFFFAOYSA-N
MW321.01 g/mol
LogP4.36
Rot. Bonds2

About 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde

4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde (PubChem CID 163388467) has the molecular formula C9H3BrF6O and a molecular weight of 321.01 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde
PubChem CID163388467
Molecular FormulaC9H3BrF6O
Molecular Weight321.01 g/mol
Exact Mass319.93
IUPAC Name4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(C(F)(F)F)cc(Br)c(C(F)F)c1F
InChIInChI=1S/C9H3BrF6O/c10-5-1-4(9(14,15)16)3(2-17)7(11)6(5)8(12)13/h1-2,8H
InChIKeyYOGDDIPGQMEHNF-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.01
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde (CID 163388467) is 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde is O=Cc1c(C(F)(F)F)cc(Br)c(C(F)F)c1F.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde?
The InChIKey is YOGDDIPGQMEHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF6O/c10-5-1-4(9(14,15)16)3(2-17)7(11)6(5)8(12)13/h1-2,8H.
What are the key properties of 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde?
4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde has a molecular weight of 321.01 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 163388467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).