3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

C6H6ClF3O2 — CID 3729077

IUPAC3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCOC=C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3
InChIKeySXBAUTFCZDFBIW-UHFFFAOYSA-N
MW202.56 g/mol
LogP2.23
Rot. Bonds3

About 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 3729077) has the molecular formula C6H6ClF3O2 and a molecular weight of 202.56 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID3729077
Molecular FormulaC6H6ClF3O2
Molecular Weight202.56 g/mol
Exact Mass202.00
IUPAC Name3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCOC=C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3
InChIKeySXBAUTFCZDFBIW-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Ethoxy-1-chloro-1,1-difluoro-3-butene-2-one
CID 5796722
3-Chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 5906493
(E)-1-chloro-1,1-difluoro-4-methoxybut-3-en-2-one
CID 89309263
(Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 23236620
(Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 134895270
(Z)-1-chloro-4-ethoxy-1,1-difluoro-3-buten-2-one
CID 3336051
(E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one
CID 14142086
(E)-1,1-dichloro-4-ethoxy-1-fluorobut-3-en-2-one
CID 17804659
(E)-4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
CID 17804660
(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
CID 17804665
CID 53947097
CID 53947097
4,4-Dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
CID 54100955

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 3729077) is 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCOC=C(Cl)C(=O)C(F)(F)F.
What is the InChIKey of 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is SXBAUTFCZDFBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3.
What are the key properties of 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 202.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 3729077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).