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

C9H5BrF4O — CID 163388439

IUPAC4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde
SMILESCc1c(Br)cc(C(F)(F)F)c(C=O)c1F
InChIInChI=1S/C9H5BrF4O/c1-4-7(10)2-6(9(12,13)14)5(3-15)8(4)11/h2-3H,1H3
InChIKeyWEGCRPVJUWOGOO-UHFFFAOYSA-N
MW285.03 g/mol
LogP3.73
Rot. Bonds1

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

4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde (PubChem CID 163388439) has the molecular formula C9H5BrF4O and a molecular weight of 285.03 g/mol. Its IUPAC name is 4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde
PubChem CID163388439
Molecular FormulaC9H5BrF4O
Molecular Weight285.03 g/mol
Exact Mass283.95
IUPAC Name4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde
SMILESCc1c(Br)cc(C(F)(F)F)c(C=O)c1F
InChIInChI=1S/C9H5BrF4O/c1-4-7(10)2-6(9(12,13)14)5(3-15)8(4)11/h2-3H,1H3
InChIKeyWEGCRPVJUWOGOO-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.03
LogP ≤ 53.73
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-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde (CID 163388439) is 4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde is Cc1c(Br)cc(C(F)(F)F)c(C=O)c1F.
What is the InChIKey of 4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde?
The InChIKey is WEGCRPVJUWOGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O/c1-4-7(10)2-6(9(12,13)14)5(3-15)8(4)11/h2-3H,1H3.
What are the key properties of 4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde?
4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde has a molecular weight of 285.03 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 163388439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).