2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid

C8H12F3NO2 — CID 97308800

IUPAC2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@@H](C(F)(F)F)CCN1
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)5-1-2-12-6(3-5)4-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1
InChIKeyPRULROIWQMVYSQ-WDSKDSINSA-N
MW211.18 g/mol
LogP1.39
Rot. Bonds2

About 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid

2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid (PubChem CID 97308800) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid
PubChem CID97308800
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@@H](C(F)(F)F)CCN1
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)5-1-2-12-6(3-5)4-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1
InChIKeyPRULROIWQMVYSQ-WDSKDSINSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Piperidine butyric acid hydrochloride
CID 16217040
4-(Piperidin-4-yl)butanoic acid
CID 5167702
4-(2-Methylpiperidin-4-yl)butanoic acid--hydrogen chloride (1/1)
CID 3051311
2,2-Difluoro-2-(piperidin-2-yl)acetic acid hydrochloride
CID 86775561
rac-ethyl 2-((2R,4S)-4-(trifluoromethyl)piperidin-2-yl)acetate
CID 167721233
2-Piperidin-2-ylpropanoic acid
CID 18379199
2-[(2,2,2-Trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 12512583
rac-(1R,2S)-2-(trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 12512584
4-(3-Fluoropropyl)piperidine-2-carboxylic acid
CID 18446265
4-(4,4-Difluoropentyl)piperidine-2-carboxylic acid
CID 18446268
4-(3,3-Difluoropropyl)-4-fluoropiperidine-2-carboxylic acid
CID 18446276
4-Fluoro-4-(3-fluoropropyl)piperidine-2-carboxylic acid
CID 18446277

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid (CID 97308800) is 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid is O=C(O)C[C@@H]1C[C@@H](C(F)(F)F)CCN1.
What is the InChIKey of 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid?
The InChIKey is PRULROIWQMVYSQ-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)5-1-2-12-6(3-5)4-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid?
2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid has a molecular weight of 211.18 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-(trifluoromethyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 97308800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).