3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one

C21H19F3N2O2 — CID 1067911

IUPAC3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)coc2ccccc12
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)16-4-3-5-17(12-16)26-10-8-25(9-11-26)13-15-14-28-19-7-2-1-6-18(19)20(15)27/h1-7,12,14H,8-11,13H2
InChIKeyDCQDYWSDSUEQLE-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.13
Rot. Bonds3

About 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one

3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one (PubChem CID 1067911) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one
PubChem CID1067911
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)coc2ccccc12
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)16-4-3-5-17(12-16)26-10-8-25(9-11-26)13-15-14-28-19-7-2-1-6-18(19)20(15)27/h1-7,12,14H,8-11,13H2
InChIKeyDCQDYWSDSUEQLE-UHFFFAOYSA-N
XLogP4.13
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one (CID 1067911) is 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one is O=c1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)coc2ccccc12.
What is the InChIKey of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is DCQDYWSDSUEQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c22-21(23,24)16-4-3-5-17(12-16)26-10-8-25(9-11-26)13-15-14-28-19-7-2-1-6-18(19)20(15)27/h1-7,12,14H,8-11,13H2.
What are the key properties of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one?
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 388.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 1067911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).