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

C6H7F3O2 — CID 87319043

IUPAC(Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal
SMILESCCO/C=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/b5-4-
InChIKeyIKHIKTJCZXSBCW-PLNGDYQASA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds3

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

(Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal (PubChem CID 87319043) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal
PubChem CID87319043
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name(Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal
SMILESCCO/C=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/b5-4-
InChIKeyIKHIKTJCZXSBCW-PLNGDYQASA-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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Related Compounds

3-Ethoxy-2-methylacrylaldehyde
CID 3084868
3-Ethoxy-2-methyl-2-propenal
CID 559198
(2Z)-3-ethoxy-2-methylacrylaldehyde
CID 12278948
(2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanal
CID 88242025
3-Ethoxy-2-(trifluoromethyl)prop-2-enal
CID 91332125
Methoxymethane;2-(trifluoromethyl)prop-2-enal
CID 145326277
(2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal
CID 162584398
3-Methoxy-2-methyl-2-propenal
CID 53672079
2-Methyl-3-propoxypropenal
CID 53856792
(E)-2-methyl-3-propoxyprop-2-enal
CID 88406759
(E)-3-methoxy-2-methylprop-2-enal
CID 11040635
(Z)-3-methoxy-2-methylprop-2-enal
CID 18955378

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal?
The IUPAC name of (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal (CID 87319043) is (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal.
What is the SMILES notation for (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal?
The canonical SMILES for (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal is CCO/C=C(/C=O)C(F)(F)F.
What is the InChIKey of (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal?
The InChIKey is IKHIKTJCZXSBCW-PLNGDYQASA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-11-4-5(3-10)6(7,8)9/h3-4H,2H2,1H3/b5-4-.
What are the key properties of (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal?
(Z)-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 (Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal is sourced from PubChem (CID 87319043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).