2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid

C8H12F3NO2 — CID 125458470

IUPAC2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](C(F)(F)F)NC1
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)6-2-1-5(4-12-6)3-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1
InChIKeyYKVLYHGGHUQTRH-WDSKDSINSA-N
MW211.18 g/mol
LogP1.39
Rot. Bonds2

About 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid

2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid (PubChem CID 125458470) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid
PubChem CID125458470
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](C(F)(F)F)NC1
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)6-2-1-5(4-12-6)3-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1
InChIKeyYKVLYHGGHUQTRH-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

2-[2-(trifluoromethyl)pyrrolidin-3-yl]acetic acid
CID 83831293
2-(2-cyclopentyl-1,3-diazinan-5-yl)acetic acid
CID 22147546
4,4,4-trifluoro-N-[6-(trifluoromethyl)piperidin-3-yl]butanamide
CID 82811943
2-[(3S)-5-methylpyrrolidin-3-yl]acetic acid
CID 121313483
2-methoxy-N-[6-(trifluoromethyl)piperidin-3-yl]propanamide
CID 113374757
1-methyl-3-[6-(trifluoromethyl)piperidin-3-yl]urea
CID 82810862
3-[(2R,5R)-5-(trifluoromethyl)pyrrolidin-2-yl]propanoic acid
CID 125424409
2-pyrrolidin-3-ylacetic acid;hydrochloride
CID 42614151
2-[(1S,3R)-3-fluorocyclopentyl]acetic acid
CID 105428900
2-[(1R,3R)-3-fluorocyclopentyl]acetic acid
CID 135389382
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736
2-[(2-methylpropan-2-yl)oxy]-N-[6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 112602539

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid (CID 125458470) is 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CC[C@@H](C(F)(F)F)NC1.
What is the InChIKey of 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid?
The InChIKey is YKVLYHGGHUQTRH-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)6-2-1-5(4-12-6)3-7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1.
What are the key properties of 2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid?
2-[(3S,6S)-6-(trifluoromethyl)piperidin-3-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-[(3S,6S)-6-(trifluoromethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 125458470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).