3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid

C12H13F3N2O2 — CID 162786476

IUPAC3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCNC(C(F)(F)F)C2)c1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-17(5-4-16-10)9-3-1-2-8(6-9)11(18)19/h1-3,6,10,16H,4-5,7H2,(H,18,19)
InChIKeyDCOAPIVMORPXIZ-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.73
Rot. Bonds2

About 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid

3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid (PubChem CID 162786476) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid
PubChem CID162786476
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCNC(C(F)(F)F)C2)c1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-17(5-4-16-10)9-3-1-2-8(6-9)11(18)19/h1-3,6,10,16H,4-5,7H2,(H,18,19)
InChIKeyDCOAPIVMORPXIZ-UHFFFAOYSA-N
XLogP1.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]propanoic acid
CID 67663093
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
CID 102822721
1-phenyl-3-(trichloromethyl)piperazine
CID 118386883
3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795415
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072864
3-(3-tert-butylpiperazin-1-yl)-N,N-dimethylaniline
CID 115379271
3-(2-ethylmorpholin-4-yl)benzoic acid
CID 102822701
(3R)-1-(3-chlorophenyl)-3-methylpiperazine
CID 10822374
3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
CID 174551516
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 45073187

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid (CID 162786476) is 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCNC(C(F)(F)F)C2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid?
The InChIKey is DCOAPIVMORPXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-17(5-4-16-10)9-3-1-2-8(6-9)11(18)19/h1-3,6,10,16H,4-5,7H2,(H,18,19).
What are the key properties of 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid?
3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid has a molecular weight of 274.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 162786476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).