ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate

C13H12F4O2 — CID 170796626

IUPACethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C13H12F4O2/c1-2-19-12(18)5-3-4-9-8-10(14)6-7-11(9)13(15,16)17/h3-4,6-8H,2,5H2,1H3
InChIKeyMSSODRSDWAYECQ-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.81
Rot. Bonds4

About ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate

ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate (PubChem CID 170796626) has the molecular formula C13H12F4O2 and a molecular weight of 276.23 g/mol. Its IUPAC name is ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
PubChem CID170796626
Molecular FormulaC13H12F4O2
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Nameethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C13H12F4O2/c1-2-19-12(18)5-3-4-9-8-10(14)6-7-11(9)13(15,16)17/h3-4,6-8H,2,5H2,1H3
InChIKeyMSSODRSDWAYECQ-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170501510
4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal
CID 170482343
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate
CID 170796909
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694
ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate
CID 170795868
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate?
The IUPAC name of ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate (CID 170796626) is ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate is CCOC(=O)CC=Cc1cc(F)ccc1C(F)(F)F.
What is the InChIKey of ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate?
The InChIKey is MSSODRSDWAYECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O2/c1-2-19-12(18)5-3-4-9-8-10(14)6-7-11(9)13(15,16)17/h3-4,6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate?
ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate has a molecular weight of 276.23 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170796626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).