3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde

C16H13F3O2 — CID 172879620

IUPAC3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde
SMILESCc1ccc(-c2cc(C=O)ccc2OC(F)(F)F)cc1C
InChIInChI=1S/C16H13F3O2/c1-10-3-5-13(7-11(10)2)14-8-12(9-20)4-6-15(14)21-16(17,18)19/h3-9H,1-2H3
InChIKeyWVUQUIJCHRSPGP-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.68
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde

3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde (PubChem CID 172879620) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde
PubChem CID172879620
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde
SMILESCc1ccc(-c2cc(C=O)ccc2OC(F)(F)F)cc1C
InChIInChI=1S/C16H13F3O2/c1-10-3-5-13(7-11(10)2)14-8-12(9-20)4-6-15(14)21-16(17,18)19/h3-9H,1-2H3
InChIKeyWVUQUIJCHRSPGP-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,4-dimethylphenyl)-4-ethenyl-1-(trifluoromethoxy)benzene
CID 172879658
3-methyl-4-(trifluoromethoxy)benzaldehyde
CID 88929764
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]benzaldehyde
CID 172876941
3-(4-fluorophenyl)-4-methoxybenzaldehyde
CID 22391234
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxybenzaldehyde
CID 118071467
3-propan-2-yloxy-4-(trifluoromethoxy)benzaldehyde
CID 164893527
2-(trifluoromethoxy)terephthalaldehyde
CID 170999220
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176
4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 23497475
4-hydroxy-3-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 165416807
4-acetyl-3-(trifluoromethoxy)benzaldehyde
CID 170909674

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde (CID 172879620) is 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde is Cc1ccc(-c2cc(C=O)ccc2OC(F)(F)F)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is WVUQUIJCHRSPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-10-3-5-13(7-11(10)2)14-8-12(9-20)4-6-15(14)21-16(17,18)19/h3-9H,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde?
3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 294.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 172879620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).