3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal

C11H11F3O — CID 115029432

IUPAC3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
SMILESCc1ccc(CC(C=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O/c1-8-2-4-9(5-3-8)6-10(7-15)11(12,13)14/h2-5,7,10H,6H2,1H3
InChIKeyQROIPFPPHOYLRZ-UHFFFAOYSA-N
MW216.20 g/mol
LogP2.91
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal

3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal (PubChem CID 115029432) has the molecular formula C11H11F3O and a molecular weight of 216.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
PubChem CID115029432
Molecular FormulaC11H11F3O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
SMILESCc1ccc(CC(C=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O/c1-8-2-4-9(5-3-8)6-10(7-15)11(12,13)14/h2-5,7,10H,6H2,1H3
InChIKeyQROIPFPPHOYLRZ-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal 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

(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal
CID 46201312
2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal
CID 115041825
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
2-(aminomethyl)-3-(4-methylphenyl)propanal
CID 135220119
2,2-difluoro-3-(4-methylphenyl)propanal
CID 105440973
(2S)-2-benzyl-3,3-dimethylbutanal
CID 12021277
1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene
CID 105450438
dichloro(difluoro)methane;1,4-xylene
CID 161479390
1-(4-methylphenyl)propan-2-ylphosphonic acid
CID 68827855
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine
CID 11816793

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal (CID 115029432) is 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal is Cc1ccc(CC(C=O)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal?
The InChIKey is QROIPFPPHOYLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O/c1-8-2-4-9(5-3-8)6-10(7-15)11(12,13)14/h2-5,7,10H,6H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal?
3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal has a molecular weight of 216.20 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal is sourced from PubChem (CID 115029432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).