2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid

C12H20F3NO3 — CID 55105239

IUPAC2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)9-19-6-2-5-16-4-1-3-10(8-16)7-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeySXHMALJEXQHCMP-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.14
Rot. Bonds7

About 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid

2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid (PubChem CID 55105239) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid
PubChem CID55105239
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c13-12(14,15)9-19-6-2-5-16-4-1-3-10(8-16)7-11(17)18/h10H,1-9H2,(H,17,18)
InChIKeySXHMALJEXQHCMP-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid (CID 55105239) is 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(CCCOCC(F)(F)F)C1.
What is the InChIKey of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid?
The InChIKey is SXHMALJEXQHCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c13-12(14,15)9-19-6-2-5-16-4-1-3-10(8-16)7-11(17)18/h10H,1-9H2,(H,17,18).
What are the key properties of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid?
2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid has a molecular weight of 283.29 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 55105239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).