2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid

C15H19F3N2O2 — CID 83977734

IUPAC2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC1CN(C(C(=O)O)c2ccc(C(F)(F)F)cc2)CCN1C
InChIInChI=1S/C15H19F3N2O2/c1-10-9-20(8-7-19(10)2)13(14(21)22)11-3-5-12(6-4-11)15(16,17)18/h3-6,10,13H,7-9H2,1-2H3,(H,21,22)
InChIKeyOBUKOYLZUPIGHF-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.47
Rot. Bonds3

About 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid

2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 83977734) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID83977734
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC1CN(C(C(=O)O)c2ccc(C(F)(F)F)cc2)CCN1C
InChIInChI=1S/C15H19F3N2O2/c1-10-9-20(8-7-19(10)2)13(14(21)22)11-3-5-12(6-4-11)15(16,17)18/h3-6,10,13H,7-9H2,1-2H3,(H,21,22)
InChIKeyOBUKOYLZUPIGHF-UHFFFAOYSA-N
XLogP2.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 112539245
2-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylacetic acid
CID 83979331
2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979780
2-(3,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979590
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
2-(4-fluorophenyl)-2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83978130
2-(3,4-dimethylpiperazin-1-yl)propanoic acid
CID 63609228
2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
CID 83978333
2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 59570503
2-(4-tert-butylphenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 84751205
tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
CID 176717124
2-(3-fluoropyrrolidin-1-yl)-2-phenylacetic acid
CID 68764013

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 83977734) is 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid is CC1CN(C(C(=O)O)c2ccc(C(F)(F)F)cc2)CCN1C.
What is the InChIKey of 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is OBUKOYLZUPIGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-10-9-20(8-7-19(10)2)13(14(21)22)11-3-5-12(6-4-11)15(16,17)18/h3-6,10,13H,7-9H2,1-2H3,(H,21,22).
What are the key properties of 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 316.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 83977734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).