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

C16H10F4O3 — CID 134620145

IUPAC(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccccc2OC(F)(F)F)c(F)c1
InChIInChI=1S/C16H10F4O3/c17-13-9-10(6-8-15(21)22)5-7-11(13)12-3-1-2-4-14(12)23-16(18,19)20/h1-9H,(H,21,22)/b8-6+
InChIKeyFSVCTKKBHFDODU-SOFGYWHQSA-N
MW326.25 g/mol
LogP4.49
Rot. Bonds4

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

(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 134620145) has the molecular formula C16H10F4O3 and a molecular weight of 326.25 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID134620145
Molecular FormulaC16H10F4O3
Molecular Weight326.25 g/mol
Exact Mass326.06
IUPAC Name(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccccc2OC(F)(F)F)c(F)c1
InChIInChI=1S/C16H10F4O3/c17-13-9-10(6-8-15(21)22)5-7-11(13)12-3-1-2-4-14(12)23-16(18,19)20/h1-9H,(H,21,22)/b8-6+
InChIKeyFSVCTKKBHFDODU-SOFGYWHQSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.49
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

(E)-3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134631122
(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 16768784
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
(Z)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 170877218
5-chloro-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 103694050
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (CID 134620145) is (E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccccc2OC(F)(F)F)c(F)c1.
What is the InChIKey of (E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is FSVCTKKBHFDODU-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10F4O3/c17-13-9-10(6-8-15(21)22)5-7-11(13)12-3-1-2-4-14(12)23-16(18,19)20/h1-9H,(H,21,22)/b8-6+.
What are the key properties of (E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 326.25 g/mol, XLogP of 4.49, 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-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134620145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).