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

C20H18F4N2O — CID 2121039

IUPAC(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H18F4N2O/c21-17-6-1-2-7-18(17)25-10-12-26(13-11-25)19(27)9-8-15-4-3-5-16(14-15)20(22,23)24/h1-9,14H,10-13H2/b9-8+
InChIKeyOQDIPVFFDIWWNH-CMDGGOBGSA-N
MW378.37 g/mol
LogP4.21
Rot. Bonds3

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

(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 2121039) has the molecular formula C20H18F4N2O and a molecular weight of 378.37 g/mol. Its IUPAC name is (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID2121039
Molecular FormulaC20H18F4N2O
Molecular Weight378.37 g/mol
Exact Mass378.14
IUPAC Name(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H18F4N2O/c21-17-6-1-2-7-18(17)25-10-12-26(13-11-25)19(27)9-8-15-4-3-5-16(14-15)20(22,23)24/h1-9,14H,10-13H2/b9-8+
InChIKeyOQDIPVFFDIWWNH-CMDGGOBGSA-N
XLogP4.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 2121039) is (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is OQDIPVFFDIWWNH-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18F4N2O/c21-17-6-1-2-7-18(17)25-10-12-26(13-11-25)19(27)9-8-15-4-3-5-16(14-15)20(22,23)24/h1-9,14H,10-13H2/b9-8+.
What are the key properties of (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 378.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 2121039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).