3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid

C13H14F3NO2 — CID 58617146

IUPAC3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCNC[C@@H]2C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)11-7-17-5-4-10(11)8-2-1-3-9(6-8)12(18)19/h1-3,6,10-11,17H,4-5,7H2,(H,18,19)/t10-,11+/m1/s1
InChIKeyPIJMRTQIUNACRO-MNOVXSKESA-N
MW273.25 g/mol
LogP2.64
Rot. Bonds2

About 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid

3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid (PubChem CID 58617146) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid
PubChem CID58617146
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCNC[C@@H]2C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)11-7-17-5-4-10(11)8-2-1-3-9(6-8)12(18)19/h1-3,6,10-11,17H,4-5,7H2,(H,18,19)/t10-,11+/m1/s1
InChIKeyPIJMRTQIUNACRO-MNOVXSKESA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-4-phenyl-3-(trifluoromethyl)piperidine
CID 97303974
3-(2-hydroxycyclopropyl)benzoic acid
CID 115015082
3-(pyrrolidine-3-carbonyl)benzoic acid
CID 105473765
3-[(2R)-morpholin-2-yl]benzoic acid
CID 169449190
3-(3-carboxyphenyl)piperidine-2-carboxylic acid
CID 165483280
methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene
CID 174397755
3-chloro-4-pyrrolidin-3-ylbenzoic acid
CID 84790540
3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid
CID 115040778
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid
CID 176684689
1-[(3R,4S)-3-(3-hydroxyphenyl)piperidin-4-yl]ethanone
CID 58977830

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid (CID 58617146) is 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid is O=C(O)c1cccc([C@H]2CCNC[C@@H]2C(F)(F)F)c1.
What is the InChIKey of 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid?
The InChIKey is PIJMRTQIUNACRO-MNOVXSKESA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)11-7-17-5-4-10(11)8-2-1-3-9(6-8)12(18)19/h1-3,6,10-11,17H,4-5,7H2,(H,18,19)/t10-,11+/m1/s1.
What are the key properties of 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid?
3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid is sourced from PubChem (CID 58617146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).