2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate

C12H20F3NO3 — CID 142904488

IUPAC2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate
SMILESCC(C)C(=O)NCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-9(2)11(18)16-7-5-3-4-6-10(17)19-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18)
InChIKeyHTAOUGWOTNCDSQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds8

About 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate

2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate (PubChem CID 142904488) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate
PubChem CID142904488
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate
SMILESCC(C)C(=O)NCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-9(2)11(18)16-7-5-3-4-6-10(17)19-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18)
InChIKeyHTAOUGWOTNCDSQ-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.42
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 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate?
The IUPAC name of 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate (CID 142904488) is 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate is CC(C)C(=O)NCCCCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate?
The InChIKey is HTAOUGWOTNCDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-9(2)11(18)16-7-5-3-4-6-10(17)19-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18).
What are the key properties of 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate?
2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-(2-methylpropanoylamino)hexanoate is sourced from PubChem (CID 142904488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).