3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde

C16H13F3O — CID 102755549

IUPAC3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C16H13F3O/c1-10-7-12(9-20)3-5-14(10)15-6-4-13(8-11(15)2)16(17,18)19/h3-9H,1-2H3
InChIKeyUCOBOXSCMNIOHG-UHFFFAOYSA-N
MW278.27 g/mol
LogP4.80
Rot. Bonds2

About 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde

3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde (PubChem CID 102755549) has the molecular formula C16H13F3O and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
PubChem CID102755549
Molecular FormulaC16H13F3O
Molecular Weight278.27 g/mol
Exact Mass278.09
IUPAC Name3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C16H13F3O/c1-10-7-12(9-20)3-5-14(10)15-6-4-13(8-11(15)2)16(17,18)19/h3-9H,1-2H3
InChIKeyUCOBOXSCMNIOHG-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[2-methyl-4-(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

Related Compounds

2-(2,4-dimethylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649093
5-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 102755517
4-chloro-2-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755539
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
4-(2,5-difluorophenyl)-3-methylbenzaldehyde
CID 81446927
3-methyl-4-(4-methylphenyl)benzaldehyde
CID 81447593
4-(3,5-difluorophenyl)-3-methylbenzaldehyde
CID 81448215
4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
CID 89139650
2,4-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 169072337
4-[2-fluoro-5-(trifluoromethyl)phenyl]benzaldehyde
CID 83810230
4-fluoro-3-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 54912239
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde?
The IUPAC name of 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde (CID 102755549) is 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde?
The canonical SMILES for 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde is Cc1cc(C=O)ccc1-c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde?
The InChIKey is UCOBOXSCMNIOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O/c1-10-7-12(9-20)3-5-14(10)15-6-4-13(8-11(15)2)16(17,18)19/h3-9H,1-2H3.
What are the key properties of 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde?
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde has a molecular weight of 278.27 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde is sourced from PubChem (CID 102755549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).