phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C18H17F3N2O — CID 3367681

IUPACphenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)15-7-4-8-16(13-15)22-9-11-23(12-10-22)17(24)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKeyAATNDOQWIOCJGS-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.67
Rot. Bonds2

About phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3367681) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID3367681
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Namephenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)15-7-4-8-16(13-15)22-9-11-23(12-10-22)17(24)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChIKeyAATNDOQWIOCJGS-UHFFFAOYSA-N
XLogP3.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3367681) is phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is AATNDOQWIOCJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c19-18(20,21)15-7-4-8-16(13-15)22-9-11-23(12-10-22)17(24)14-5-2-1-3-6-14/h1-8,13H,9-12H2.
What are the key properties of phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 334.34 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3367681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).