3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde

C13H6F4O — CID 81448027

IUPAC3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc(F)c(F)c2F)c(F)c1
InChIInChI=1S/C13H6F4O/c14-10-4-3-9(12(16)13(10)17)8-2-1-7(6-18)5-11(8)15/h1-6H
InChIKeyFZDCRZUKTPVQNM-UHFFFAOYSA-N
MW254.18 g/mol
LogP3.72
Rot. Bonds2

About 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde

3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde (PubChem CID 81448027) has the molecular formula C13H6F4O and a molecular weight of 254.18 g/mol. Its IUPAC name is 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde
PubChem CID81448027
Molecular FormulaC13H6F4O
Molecular Weight254.18 g/mol
Exact Mass254.04
IUPAC Name3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc(F)c(F)c2F)c(F)c1
InChIInChI=1S/C13H6F4O/c14-10-4-3-9(12(16)13(10)17)8-2-1-7(6-18)5-11(8)15/h1-6H
InChIKeyFZDCRZUKTPVQNM-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde (CID 81448027) is 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde is O=Cc1ccc(-c2ccc(F)c(F)c2F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde?
The InChIKey is FZDCRZUKTPVQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O/c14-10-4-3-9(12(16)13(10)17)8-2-1-7(6-18)5-11(8)15/h1-6H.
What are the key properties of 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde?
3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde has a molecular weight of 254.18 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde is sourced from PubChem (CID 81448027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).