3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal

C11H9F3O — CID 169459481

IUPAC3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal
SMILESCc1cc(C(F)(F)F)ccc1C=CC=O
InChIInChI=1S/C11H9F3O/c1-8-7-10(11(12,13)14)5-4-9(8)3-2-6-15/h2-7H,1H3
InChIKeyNRYLILUMGVNOKG-UHFFFAOYSA-N
MW214.19 g/mol
LogP3.23
Rot. Bonds2

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

3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 169459481) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal
PubChem CID169459481
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal
SMILESCc1cc(C(F)(F)F)ccc1C=CC=O
InChIInChI=1S/C11H9F3O/c1-8-7-10(11(12,13)14)5-4-9(8)3-2-6-15/h2-7H,1H3
InChIKeyNRYLILUMGVNOKG-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal 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-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal?
The IUPAC name of 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal (CID 169459481) is 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal.
What is the SMILES notation for 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal?
The canonical SMILES for 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal is Cc1cc(C(F)(F)F)ccc1C=CC=O.
What is the InChIKey of 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal?
The InChIKey is NRYLILUMGVNOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c1-8-7-10(11(12,13)14)5-4-9(8)3-2-6-15/h2-7H,1H3.
What are the key properties of 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal?
3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 214.19 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 169459481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).