ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate

C12H10ClF3O2 — CID 11277437

IUPACethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H10ClF3O2/c1-2-18-11(17)7-10(12(14,15)16)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3/b10-7+
InChIKeyFMXMTQMZTDQWAQ-JXMROGBWSA-N
MW278.66 g/mol
LogP3.85
Rot. Bonds3

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

ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 11277437) has the molecular formula C12H10ClF3O2 and a molecular weight of 278.66 g/mol. Its IUPAC name is ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
PubChem CID11277437
Molecular FormulaC12H10ClF3O2
Molecular Weight278.66 g/mol
Exact Mass278.03
IUPAC Nameethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H10ClF3O2/c1-2-18-11(17)7-10(12(14,15)16)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3/b10-7+
InChIKeyFMXMTQMZTDQWAQ-JXMROGBWSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 53.85
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 (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
ethyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11334658
ethyl (Z)-5-(4-chlorophenyl)-3-ethoxy-4,4-difluoro-5-hydroxypent-2-enoate
CID 10958589
ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220841
ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate
CID 67696259
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 15111758
ethyl 5,5-bis(4-chlorophenyl)penta-2,3,4-trienoate
CID 25260453
ethyl (E)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoate
CID 131732159

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate (CID 11277437) is ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is FMXMTQMZTDQWAQ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H10ClF3O2/c1-2-18-11(17)7-10(12(14,15)16)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 278.66 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 11277437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).