2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid

C13H24F3NO3 — CID 66276800

IUPAC2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid
SMILESCC(C)NC(C)(CCCCOC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H24F3NO3/c1-9(2)17-12(4,11(18)19)7-5-6-8-20-10(3)13(14,15)16/h9-10,17H,5-8H2,1-4H3,(H,18,19)
InChIKeySHGOUENZNDJYCB-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.97
Rot. Bonds9

About 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid

2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid (PubChem CID 66276800) has the molecular formula C13H24F3NO3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid
PubChem CID66276800
Molecular FormulaC13H24F3NO3
Molecular Weight299.33 g/mol
Exact Mass299.17
IUPAC Name2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid
SMILESCC(C)NC(C)(CCCCOC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H24F3NO3/c1-9(2)17-12(4,11(18)19)7-5-6-8-20-10(3)13(14,15)16/h9-10,17H,5-8H2,1-4H3,(H,18,19)
InChIKeySHGOUENZNDJYCB-UHFFFAOYSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
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-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid (CID 66276800) is 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid is CC(C)NC(C)(CCCCOC(C)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid?
The InChIKey is SHGOUENZNDJYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3/c1-9(2)17-12(4,11(18)19)7-5-6-8-20-10(3)13(14,15)16/h9-10,17H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid?
2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanoic acid is sourced from PubChem (CID 66276800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).