(E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal

C11H9F3O — CID 115028596

IUPAC(E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal
SMILESCc1ccccc1/C=C(\C=O)C(F)(F)F
InChIInChI=1S/C11H9F3O/c1-8-4-2-3-5-9(8)6-10(7-15)11(12,13)14/h2-7H,1H3/b10-6+
InChIKeyNFBNLXYSIXYYOW-UXBLZVDNSA-N
MW214.19 g/mol
LogP3.14
Rot. Bonds2

About (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal

(E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal (PubChem CID 115028596) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal
PubChem CID115028596
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name(E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal
SMILESCc1ccccc1/C=C(\C=O)C(F)(F)F
InChIInChI=1S/C11H9F3O/c1-8-4-2-3-5-9(8)6-10(7-15)11(12,13)14/h2-7H,1H3/b10-6+
InChIKeyNFBNLXYSIXYYOW-UXBLZVDNSA-N
XLogP3.14
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 ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal?
The IUPAC name of (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal (CID 115028596) is (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal.
What is the SMILES notation for (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal?
The canonical SMILES for (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal is Cc1ccccc1/C=C(\C=O)C(F)(F)F.
What is the InChIKey of (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal?
The InChIKey is NFBNLXYSIXYYOW-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H9F3O/c1-8-4-2-3-5-9(8)6-10(7-15)11(12,13)14/h2-7H,1H3/b10-6+.
What are the key properties of (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal?
(E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal has a molecular weight of 214.19 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-2-(trifluoromethyl)prop-2-enal is sourced from PubChem (CID 115028596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).