ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate

C8H10ClF3O3 — CID 10955865

IUPACethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(\OCC)C(F)(F)Cl
InChIInChI=1S/C8H10ClF3O3/c1-3-14-6(8(9,11)12)5(10)7(13)15-4-2/h3-4H2,1-2H3/b6-5+
InChIKeyXGTDBBREKUGWQZ-AATRIKPKSA-N
MW246.61 g/mol
LogP2.60
Rot. Bonds5

About ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate

ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate (PubChem CID 10955865) has the molecular formula C8H10ClF3O3 and a molecular weight of 246.61 g/mol. Its IUPAC name is ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate
PubChem CID10955865
Molecular FormulaC8H10ClF3O3
Molecular Weight246.61 g/mol
Exact Mass246.03
IUPAC Nameethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(\OCC)C(F)(F)Cl
InChIInChI=1S/C8H10ClF3O3/c1-3-14-6(8(9,11)12)5(10)7(13)15-4-2/h3-4H2,1-2H3/b6-5+
InChIKeyXGTDBBREKUGWQZ-AATRIKPKSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.61
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate
CID 101251032
ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate
CID 10822404
ethyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 101696745
methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 12809704
propyl (E)-2,4,4,4-tetrafluoro-3-propoxybut-2-enoate
CID 21731454
methyl (Z)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 23260936
ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate
CID 10242364
Ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate
CID 54180143
ethyl (Z)-4,4,4-trifluoro-3-propoxybut-2-enoate
CID 10878849
Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate
CID 71447054
ethyl (Z)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 101696746
ethyl (Z)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate
CID 101696751

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate (CID 10955865) is ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate is CCOC(=O)/C(F)=C(\OCC)C(F)(F)Cl.
What is the InChIKey of ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate?
The InChIKey is XGTDBBREKUGWQZ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H10ClF3O3/c1-3-14-6(8(9,11)12)5(10)7(13)15-4-2/h3-4H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate?
ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate has a molecular weight of 246.61 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 10955865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).