4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid

C12H20F3NO3 — CID 63075262

IUPAC4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid
SMILESCCCOC1CCCN(C(CC(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-2-6-19-9-4-3-5-16(8-9)10(7-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyBBDWDXXTSKDYQS-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.28
Rot. Bonds6

About 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid

4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid (PubChem CID 63075262) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid
PubChem CID63075262
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid
SMILESCCCOC1CCCN(C(CC(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-2-6-19-9-4-3-5-16(8-9)10(7-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyBBDWDXXTSKDYQS-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid (CID 63075262) is 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid is CCCOC1CCCN(C(CC(=O)O)C(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid?
The InChIKey is BBDWDXXTSKDYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-6-19-9-4-3-5-16(8-9)10(7-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid?
4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-propoxypiperidin-1-yl)butanoic acid is sourced from PubChem (CID 63075262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).