(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid

C11H8F4O3 — CID 29058103

IUPAC(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H8F4O3/c12-8-5-7(2-4-10(16)17)1-3-9(8)18-6-11(13,14)15/h1-5H,6H2,(H,16,17)/b4-2+
InChIKeyHJEOPTXOWXUKML-DUXPYHPUSA-N
MW264.17 g/mol
LogP2.86
Rot. Bonds4

About (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid (PubChem CID 29058103) has the molecular formula C11H8F4O3 and a molecular weight of 264.17 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
PubChem CID29058103
Molecular FormulaC11H8F4O3
Molecular Weight264.17 g/mol
Exact Mass264.04
IUPAC Name(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H8F4O3/c12-8-5-7(2-4-10(16)17)1-3-9(8)18-6-11(13,14)15/h1-5H,6H2,(H,16,17)/b4-2+
InChIKeyHJEOPTXOWXUKML-DUXPYHPUSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692273
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10141189
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107692327
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
(E)-3-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107692350

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid (CID 29058103) is (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
The InChIKey is HJEOPTXOWXUKML-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H8F4O3/c12-8-5-7(2-4-10(16)17)1-3-9(8)18-6-11(13,14)15/h1-5H,6H2,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid has a molecular weight of 264.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 29058103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).