2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde

C13H6F4O — CID 115503115

IUPAC2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde
SMILESO=Cc1cc(-c2cc(F)c(F)cc2F)ccc1F
InChIInChI=1S/C13H6F4O/c14-10-2-1-7(3-8(10)6-18)9-4-12(16)13(17)5-11(9)15/h1-6H
InChIKeyMLAMJTHLDDMHCE-UHFFFAOYSA-N
MW254.18 g/mol
LogP3.72
Rot. Bonds2

About 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde

2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde (PubChem CID 115503115) has the molecular formula C13H6F4O and a molecular weight of 254.18 g/mol. Its IUPAC name is 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde
PubChem CID115503115
Molecular FormulaC13H6F4O
Molecular Weight254.18 g/mol
Exact Mass254.04
IUPAC Name2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde
SMILESO=Cc1cc(-c2cc(F)c(F)cc2F)ccc1F
InChIInChI=1S/C13H6F4O/c14-10-2-1-7(3-8(10)6-18)9-4-12(16)13(17)5-11(9)15/h1-6H
InChIKeyMLAMJTHLDDMHCE-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_1', 'substructure': 'N/A'}

Analyze 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde?
The IUPAC name of 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde (CID 115503115) is 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde.
What is the SMILES notation for 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde?
The canonical SMILES for 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde is O=Cc1cc(-c2cc(F)c(F)cc2F)ccc1F.
What is the InChIKey of 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde?
The InChIKey is MLAMJTHLDDMHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O/c14-10-2-1-7(3-8(10)6-18)9-4-12(16)13(17)5-11(9)15/h1-6H.
What are the key properties of 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde?
2-fluoro-5-(2,4,5-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 2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde is sourced from PubChem (CID 115503115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).