3-[3-(trifluoromethyl)phenyl]benzaldehyde

C14H9F3O — CID 1393423

IUPAC3-[3-(trifluoromethyl)phenyl]benzaldehyde
SMILESO=Cc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9F3O/c15-14(16,17)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-18/h1-9H
InChIKeyKSXHXCWTPJPLAT-UHFFFAOYSA-N
MW250.22 g/mol
LogP4.18
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]benzaldehyde

3-[3-(trifluoromethyl)phenyl]benzaldehyde (PubChem CID 1393423) has the molecular formula C14H9F3O and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]benzaldehyde
PubChem CID1393423
Molecular FormulaC14H9F3O
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name3-[3-(trifluoromethyl)phenyl]benzaldehyde
SMILESO=Cc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H9F3O/c15-14(16,17)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-18/h1-9H
InChIKeyKSXHXCWTPJPLAT-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-(trifluoromethyl)phenyl]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 3-[3-(trifluoromethyl)phenyl]benzaldehyde?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]benzaldehyde (CID 1393423) is 3-[3-(trifluoromethyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]benzaldehyde?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]benzaldehyde is O=Cc1cccc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]benzaldehyde?
The InChIKey is KSXHXCWTPJPLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O/c15-14(16,17)13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-18/h1-9H.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]benzaldehyde?
3-[3-(trifluoromethyl)phenyl]benzaldehyde has a molecular weight of 250.22 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]benzaldehyde is sourced from PubChem (CID 1393423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).