6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid

C12H18F3NO3 — CID 54936568

IUPAC6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)9-4-3-7-16(8-9)10(17)5-1-2-6-11(18)19/h9H,1-8H2,(H,18,19)
InChIKeyLSIPYBIWSADUOJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.43
Rot. Bonds5

About 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid

6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid (PubChem CID 54936568) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid
PubChem CID54936568
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)9-4-3-7-16(8-9)10(17)5-1-2-6-11(18)19/h9H,1-8H2,(H,18,19)
InChIKeyLSIPYBIWSADUOJ-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid?
The IUPAC name of 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid (CID 54936568) is 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid?
The canonical SMILES for 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid is O=C(O)CCCCC(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid?
The InChIKey is LSIPYBIWSADUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)9-4-3-7-16(8-9)10(17)5-1-2-6-11(18)19/h9H,1-8H2,(H,18,19).
What are the key properties of 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid?
6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid is sourced from PubChem (CID 54936568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).