5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one

C15H17F3N2O2 — CID 67517518

IUPAC5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1ccc(CCN1CCNCC1)c2C(F)(F)F
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)13-10(3-6-20-7-4-19-5-8-20)1-2-11-12(13)9-22-14(11)21/h1-2,19H,3-9H2
InChIKeyGVZXXKYBLINEFH-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.82
Rot. Bonds3

About 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one

5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one (PubChem CID 67517518) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one
PubChem CID67517518
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1ccc(CCN1CCNCC1)c2C(F)(F)F
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)13-10(3-6-20-7-4-19-5-8-20)1-2-11-12(13)9-22-14(11)21/h1-2,19H,3-9H2
InChIKeyGVZXXKYBLINEFH-UHFFFAOYSA-N
XLogP1.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(2-fluoropropan-2-yl)phenyl]ethyl]piperazine
CID 117379867
tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
CID 67517999
3-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)benzene-1,2-diol
CID 117468863
1-[2-[3-chloro-2-(1,1-difluoroethyl)phenyl]ethyl]piperazine
CID 117466506
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
1-[2-[2-methoxy-3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117465754
5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
1-[2-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]ethyl]piperazine
CID 117472279
1-[2-(2-ethyl-5-fluorophenyl)ethyl]piperazine
CID 84798240
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 72725268
4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
CID 145064531
4-ethyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087505

Frequently Asked Questions

What is the IUPAC name of 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one (CID 67517518) is 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one is O=C1OCc2c1ccc(CCN1CCNCC1)c2C(F)(F)F.
What is the InChIKey of 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one?
The InChIKey is GVZXXKYBLINEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)13-10(3-6-20-7-4-19-5-8-20)1-2-11-12(13)9-22-14(11)21/h1-2,19H,3-9H2.
What are the key properties of 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one?
5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one has a molecular weight of 314.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 67517518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).