6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid

C13H20F3NO3 — CID 60952964

IUPAC6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H20F3NO3/c1-9(10-6-7-10)17(8-13(14,15)16)11(18)4-2-3-5-12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyYRKRMWJTZFYBFO-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.82
Rot. Bonds8

About 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid

6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid (PubChem CID 60952964) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
PubChem CID60952964
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)CCCCC(=O)O
InChIInChI=1S/C13H20F3NO3/c1-9(10-6-7-10)17(8-13(14,15)16)11(18)4-2-3-5-12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyYRKRMWJTZFYBFO-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.82
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-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid (CID 60952964) is 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid is CC(C1CC1)N(CC(F)(F)F)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The InChIKey is YRKRMWJTZFYBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-9(10-6-7-10)17(8-13(14,15)16)11(18)4-2-3-5-12(19)20/h9-10H,2-8H2,1H3,(H,19,20).
What are the key properties of 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 60952964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).