3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid

C12H20F3NO2 — CID 113326572

IUPAC3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1CCCC(F)(F)F
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)7-3-9-16-8-2-1-4-10(16)5-6-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyXNHMZUJHCCSLGL-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.05
Rot. Bonds6

About 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid

3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid (PubChem CID 113326572) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid
PubChem CID113326572
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1CCCC(F)(F)F
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)7-3-9-16-8-2-1-4-10(16)5-6-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeyXNHMZUJHCCSLGL-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-2-yl]propanoic acid
CID 62216161
3-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]propanoic acid
CID 29295033
3-[1-(2-tert-butylsulfonylethyl)piperidin-2-yl]propanoic acid
CID 106727487
1-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]ethanone
CID 115513976
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butanoic acid
CID 62466874
3-[1-(3-phenylpropyl)pyrrolidin-2-yl]propanoic acid
CID 82183365
3-[1-(3-methylbut-2-enyl)piperidin-2-yl]propanoic acid
CID 62218206
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
2-[1-(3-fluoropropyl)piperidin-2-yl]acetic acid
CID 81113634
3-[2-(3-methylbutyl)piperidin-1-yl]propanoic acid
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4-(2-aminopiperidin-1-yl)butanoic acid
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1-decyl-2-propylpiperidine;trifluoromethanesulfonic acid
CID 175874740

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid (CID 113326572) is 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1CCCC(F)(F)F.
What is the InChIKey of 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid?
The InChIKey is XNHMZUJHCCSLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c13-12(14,15)7-3-9-16-8-2-1-4-10(16)5-6-11(17)18/h10H,1-9H2,(H,17,18).
What are the key properties of 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid?
3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid has a molecular weight of 267.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 113326572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).