2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid

C13H15F3N2O3 — CID 107104754

IUPAC2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(c1cccc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)21-10-3-1-2-9(8-10)11(12(19)20)18-6-4-17-5-7-18/h1-3,8,11,17H,4-7H2,(H,19,20)
InChIKeyJZMHRLFQJIKUCI-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.62
Rot. Bonds4

About 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid

2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 107104754) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID107104754
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(c1cccc(OC(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)21-10-3-1-2-9(8-10)11(12(19)20)18-6-4-17-5-7-18/h1-3,8,11,17H,4-7H2,(H,19,20)
InChIKeyJZMHRLFQJIKUCI-UHFFFAOYSA-N
XLogP1.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171293140
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60994386
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
1-[(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine
CID 171310343
1-[(S)-thiophen-3-yl-[3-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171177341
2-(3-cyclopropylphenyl)-2-piperazin-1-ylacetic acid
CID 79984509
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
(2S)-2-piperazin-1-yl-2-pyridin-3-ylacetic acid
CID 93409129
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171308077
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid (CID 107104754) is 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid is O=C(O)C(c1cccc(OC(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is JZMHRLFQJIKUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)21-10-3-1-2-9(8-10)11(12(19)20)18-6-4-17-5-7-18/h1-3,8,11,17H,4-7H2,(H,19,20).
What are the key properties of 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid?
2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 304.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 107104754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).