3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid

C15H19F3N2O2 — CID 155804240

IUPAC3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)N1CCN(c2cc(C(=O)O)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N2O2/c1-10(2)19-3-5-20(6-4-19)13-8-11(14(21)22)7-12(9-13)15(16,17)18/h7-10H,3-6H2,1-2H3,(H,21,22)
InChIKeyXVSMTSIZWIILQX-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.93
Rot. Bonds3

About 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid

3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid (PubChem CID 155804240) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
PubChem CID155804240
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)N1CCN(c2cc(C(=O)O)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3N2O2/c1-10(2)19-3-5-20(6-4-19)13-8-11(14(21)22)7-12(9-13)15(16,17)18/h7-10H,3-6H2,1-2H3,(H,21,22)
InChIKeyXVSMTSIZWIILQX-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid
CID 137353606
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 58305493
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 134548583
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benzamide
CID 141147106
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
CID 67213701
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
(2R)-1-carbazol-9-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 26183274

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid (CID 155804240) is 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid is CC(C)N1CCN(c2cc(C(=O)O)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is XVSMTSIZWIILQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-10(2)19-3-5-20(6-4-19)13-8-11(14(21)22)7-12(9-13)15(16,17)18/h7-10H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid?
3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 316.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155804240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).