(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C20H12F10O3 — CID 10141189

IUPAC(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)c(F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C20H12F10O3/c21-15-7-11(1-4-14(15)20(28,29)30)2-5-16(31)13-8-12(32-9-18(22,23)24)3-6-17(13)33-10-19(25,26)27/h1-8H,9-10H2/b5-2+
InChIKeyQSXDBTFRASNKMY-GORDUTHDSA-N
MW490.29 g/mol
LogP6.62
Rot. Bonds7

About (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 10141189) has the molecular formula C20H12F10O3 and a molecular weight of 490.29 g/mol. Its IUPAC name is (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID10141189
Molecular FormulaC20H12F10O3
Molecular Weight490.29 g/mol
Exact Mass490.06
IUPAC Name(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)c(F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C20H12F10O3/c21-15-7-11(1-4-14(15)20(28,29)30)2-5-16(31)13-8-12(32-9-18(22,23)24)3-6-17(13)33-10-19(25,26)27/h1-8H,9-10H2/b5-2+
InChIKeyQSXDBTFRASNKMY-GORDUTHDSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.29
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide
CID 159038041
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 10136775
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate
CID 143388362
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568880
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 87841560
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 10141189) is (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)c(F)c1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is QSXDBTFRASNKMY-GORDUTHDSA-N. The full InChI is InChI=1S/C20H12F10O3/c21-15-7-11(1-4-14(15)20(28,29)30)2-5-16(31)13-8-12(32-9-18(22,23)24)3-6-17(13)33-10-19(25,26)27/h1-8H,9-10H2/b5-2+.
What are the key properties of (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 490.29 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 10141189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).