3-ethoxy-2-(trifluoromethyl)prop-2-enal

C6H7F3O2 — CID 91332125

IUPAC3-ethoxy-2-(trifluoromethyl)prop-2-enal
SMILESCCOC=C(C=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-11-4-5(3-10)6(7,8)9/h3-4H,2H2,1H3
InChIKeyIKHIKTJCZXSBCW-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds3

About 3-ethoxy-2-(trifluoromethyl)prop-2-enal

3-ethoxy-2-(trifluoromethyl)prop-2-enal (PubChem CID 91332125) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 3-ethoxy-2-(trifluoromethyl)prop-2-enal.

Molecular Properties

Compound Name3-ethoxy-2-(trifluoromethyl)prop-2-enal
PubChem CID91332125
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name3-ethoxy-2-(trifluoromethyl)prop-2-enal
SMILESCCOC=C(C=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-11-4-5(3-10)6(7,8)9/h3-4H,2H2,1H3
InChIKeyIKHIKTJCZXSBCW-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-ethoxy-2-(trifluoromethyl)prop-2-enal?
The IUPAC name of 3-ethoxy-2-(trifluoromethyl)prop-2-enal (CID 91332125) is 3-ethoxy-2-(trifluoromethyl)prop-2-enal.
What is the SMILES notation for 3-ethoxy-2-(trifluoromethyl)prop-2-enal?
The canonical SMILES for 3-ethoxy-2-(trifluoromethyl)prop-2-enal is CCOC=C(C=O)C(F)(F)F.
What is the InChIKey of 3-ethoxy-2-(trifluoromethyl)prop-2-enal?
The InChIKey is IKHIKTJCZXSBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-11-4-5(3-10)6(7,8)9/h3-4H,2H2,1H3.
What are the key properties of 3-ethoxy-2-(trifluoromethyl)prop-2-enal?
3-ethoxy-2-(trifluoromethyl)prop-2-enal has a molecular weight of 168.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(trifluoromethyl)prop-2-enal is sourced from PubChem (CID 91332125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).