(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one

C20H18F4N2O2 — CID 55616861

IUPAC(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)(F)F)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H18F4N2O2/c21-16-6-2-3-7-17(16)25-11-13-26(14-12-25)19(27)10-9-15-5-1-4-8-18(15)28-20(22,23)24/h1-10H,11-14H2/b10-9+
InChIKeyYKIUXWUUDMEGAQ-MDZDMXLPSA-N
MW394.37 g/mol
LogP4.09
Rot. Bonds4

About (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 55616861) has the molecular formula C20H18F4N2O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID55616861
Molecular FormulaC20H18F4N2O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)(F)F)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H18F4N2O2/c21-16-6-2-3-7-17(16)25-11-13-26(14-12-25)19(27)10-9-15-5-1-4-8-18(15)28-20(22,23)24/h1-10H,11-14H2/b10-9+
InChIKeyYKIUXWUUDMEGAQ-MDZDMXLPSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.09
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

(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 167899122
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 16592109
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
[4-(2-fluorophenyl)piperazin-1-yl]-[5-methyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methanone
CID 66575832
(E)-3-(2-aminophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 129451635
3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546864
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559065

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 55616861) is (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1OC(F)(F)F)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is YKIUXWUUDMEGAQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18F4N2O2/c21-16-6-2-3-7-17(16)25-11-13-26(14-12-25)19(27)10-9-15-5-1-4-8-18(15)28-20(22,23)24/h1-10H,11-14H2/b10-9+.
What are the key properties of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 394.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 55616861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).