ethyl 2-chloro-4,4,4-trifluorobut-2-enoate

C6H6ClF3O2 — CID 162716164

IUPACethyl 2-chloro-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)C(Cl)=CC(F)(F)F
InChIInChI=1S/C6H6ClF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3
InChIKeyRQDOWFYZTICHAA-UHFFFAOYSA-N
MW202.56 g/mol
LogP2.23
Rot. Bonds2

About ethyl 2-chloro-4,4,4-trifluorobut-2-enoate

ethyl 2-chloro-4,4,4-trifluorobut-2-enoate (PubChem CID 162716164) has the molecular formula C6H6ClF3O2 and a molecular weight of 202.56 g/mol. Its IUPAC name is ethyl 2-chloro-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-4,4,4-trifluorobut-2-enoate
PubChem CID162716164
Molecular FormulaC6H6ClF3O2
Molecular Weight202.56 g/mol
Exact Mass202.00
IUPAC Nameethyl 2-chloro-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)C(Cl)=CC(F)(F)F
InChIInChI=1S/C6H6ClF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3
InChIKeyRQDOWFYZTICHAA-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
CID 145266780
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
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ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate
CID 162548171
ethyl 4-amino-2-chlorobut-2-enoate
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(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
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CID 23697601
ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
CID 165354319
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
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ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl 2-chloro-4,4,4-trifluorobut-2-enoate (CID 162716164) is ethyl 2-chloro-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl 2-chloro-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl 2-chloro-4,4,4-trifluorobut-2-enoate is CCOC(=O)C(Cl)=CC(F)(F)F.
What is the InChIKey of ethyl 2-chloro-4,4,4-trifluorobut-2-enoate?
The InChIKey is RQDOWFYZTICHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3.
What are the key properties of ethyl 2-chloro-4,4,4-trifluorobut-2-enoate?
ethyl 2-chloro-4,4,4-trifluorobut-2-enoate has a molecular weight of 202.56 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 162716164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).