6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid

C13H22F3NO4 — CID 60949828

IUPAC6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H22F3NO4/c1-2-21-9-5-8-17(10-13(14,15)16)11(18)6-3-4-7-12(19)20/h2-10H2,1H3,(H,19,20)
InChIKeyQSAQISAOHNJZJM-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.45
Rot. Bonds11

About 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid

6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid (PubChem CID 60949828) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
PubChem CID60949828
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Name6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H22F3NO4/c1-2-21-9-5-8-17(10-13(14,15)16)11(18)6-3-4-7-12(19)20/h2-10H2,1H3,(H,19,20)
InChIKeyQSAQISAOHNJZJM-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.45
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 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid (CID 60949828) is 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid is CCOCCCN(CC(F)(F)F)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The InChIKey is QSAQISAOHNJZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4/c1-2-21-9-5-8-17(10-13(14,15)16)11(18)6-3-4-7-12(19)20/h2-10H2,1H3,(H,19,20).
What are the key properties of 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid has a molecular weight of 313.32 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 60949828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).