(E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal

C13H13F3O — CID 162555284

IUPAC(E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal
SMILESCC(C)c1ccc(/C=C/C=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O/c1-9(2)11-6-5-10(4-3-7-17)12(8-11)13(14,15)16/h3-9H,1-2H3/b4-3+
InChIKeyKFOSUZNWMYTDPI-ONEGZZNKSA-N
MW242.24 g/mol
LogP4.04
Rot. Bonds3

About (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal

(E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 162555284) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal
PubChem CID162555284
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name(E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal
SMILESCC(C)c1ccc(/C=C/C=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O/c1-9(2)11-6-5-10(4-3-7-17)12(8-11)13(14,15)16/h3-9H,1-2H3/b4-3+
InChIKeyKFOSUZNWMYTDPI-ONEGZZNKSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 54.04
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-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal (CID 162555284) is (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal is CC(C)c1ccc(/C=C/C=O)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal?
The InChIKey is KFOSUZNWMYTDPI-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13F3O/c1-9(2)11-6-5-10(4-3-7-17)12(8-11)13(14,15)16/h3-9H,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal?
(E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 242.24 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-propan-2-yl-2-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 162555284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).