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

C12H20F3NO3 — CID 54875700

IUPAC6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CCCCC(=O)O
InChIInChI=1S/C12H20F3NO3/c1-2-3-8-16(9-12(13,14)15)10(17)6-4-5-7-11(18)19/h2-9H2,1H3,(H,18,19)
InChIKeyNLQJYLGEKYGIMX-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.82
Rot. Bonds9

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

6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid (PubChem CID 54875700) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
PubChem CID54875700
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CCCCC(=O)O
InChIInChI=1S/C12H20F3NO3/c1-2-3-8-16(9-12(13,14)15)10(17)6-4-5-7-11(18)19/h2-9H2,1H3,(H,18,19)
InChIKeyNLQJYLGEKYGIMX-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
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-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid (CID 54875700) is 6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid is CCCCN(CC(F)(F)F)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
The InChIKey is NLQJYLGEKYGIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-3-8-16(9-12(13,14)15)10(17)6-4-5-7-11(18)19/h2-9H2,1H3,(H,18,19).
What are the key properties of 6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid?
6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(2,2,2-trifluoroethyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 54875700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).