(Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one

C7H8F3IO2 — CID 125477527

IUPAC(Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one
SMILESCCO/C=C(\CI)C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3IO2/c1-2-13-4-5(3-11)6(12)7(8,9)10/h4H,2-3H2,1H3/b5-4+
InChIKeyBFJIIGJUYTYUDY-SNAWJCMRSA-N
MW308.04 g/mol
LogP2.47
Rot. Bonds4

About (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one

(Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one (PubChem CID 125477527) has the molecular formula C7H8F3IO2 and a molecular weight of 308.04 g/mol. Its IUPAC name is (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one
PubChem CID125477527
Molecular FormulaC7H8F3IO2
Molecular Weight308.04 g/mol
Exact Mass307.95
IUPAC Name(Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one
SMILESCCO/C=C(\CI)C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3IO2/c1-2-13-4-5(3-11)6(12)7(8,9)10/h4H,2-3H2,1H3/b5-4+
InChIKeyBFJIIGJUYTYUDY-SNAWJCMRSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.04
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 10997657
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
CID 11380829
(Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
CID 134895295
(E)-4,4,4-trifluoro-2-methyl-3-oxobut-1-en-1-olate
CID 57560692
4-Ethoxy-1,1,1-trifluoro-3-methylbut-3-EN-2-one
CID 71346495
(3E)-4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 71501380
4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 78088571
(3Z)-3-(ethoxymethylene)-1,1,1-trifluoro-pentan-2-one
CID 91926937
(Z)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 124638220
(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 15470657
(Z)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 45119161

Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one?
The IUPAC name of (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one (CID 125477527) is (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one is CCO/C=C(\CI)C(=O)C(F)(F)F.
What is the InChIKey of (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one?
The InChIKey is BFJIIGJUYTYUDY-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H8F3IO2/c1-2-13-4-5(3-11)6(12)7(8,9)10/h4H,2-3H2,1H3/b5-4+.
What are the key properties of (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one?
(Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one has a molecular weight of 308.04 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one is sourced from PubChem (CID 125477527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).