(Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal

C13H11F3O3 — CID 89169596

IUPAC(Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal
SMILESO=C/C=C(/c1cccc(C2OCCO2)c1)C(F)(F)F
InChIInChI=1S/C13H11F3O3/c14-13(15,16)11(4-5-17)9-2-1-3-10(8-9)12-18-6-7-19-12/h1-5,8,12H,6-7H2/b11-4-
InChIKeyKUOPWEXOBCXTHX-WCIBSUBMSA-N
MW272.22 g/mol
LogP2.88
Rot. Bonds3

About (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal

(Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal (PubChem CID 89169596) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal.

Molecular Properties

Compound Name(Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal
PubChem CID89169596
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name(Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal
SMILESO=C/C=C(/c1cccc(C2OCCO2)c1)C(F)(F)F
InChIInChI=1S/C13H11F3O3/c14-13(15,16)11(4-5-17)9-2-1-3-10(8-9)12-18-6-7-19-12/h1-5,8,12H,6-7H2/b11-4-
InChIKeyKUOPWEXOBCXTHX-WCIBSUBMSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal?
The IUPAC name of (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal (CID 89169596) is (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal.
What is the SMILES notation for (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal?
The canonical SMILES for (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal is O=C/C=C(/c1cccc(C2OCCO2)c1)C(F)(F)F.
What is the InChIKey of (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal?
The InChIKey is KUOPWEXOBCXTHX-WCIBSUBMSA-N. The full InChI is InChI=1S/C13H11F3O3/c14-13(15,16)11(4-5-17)9-2-1-3-10(8-9)12-18-6-7-19-12/h1-5,8,12H,6-7H2/b11-4-.
What are the key properties of (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal?
(Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal has a molecular weight of 272.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enal is sourced from PubChem (CID 89169596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).