6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid

C15H26F3NO4 — CID 54153688

IUPAC6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid
SMILESCC(C)CC(C(=O)O)C(CCC(F)(F)F)NOC1CCCCO1
InChIInChI=1S/C15H26F3NO4/c1-10(2)9-11(14(20)21)12(6-7-15(16,17)18)19-23-13-5-3-4-8-22-13/h10-13,19H,3-9H2,1-2H3,(H,20,21)
InChIKeyOJNOIXTZVNJNFV-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.49
Rot. Bonds9

About 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid

6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid (PubChem CID 54153688) has the molecular formula C15H26F3NO4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid
PubChem CID54153688
Molecular FormulaC15H26F3NO4
Molecular Weight341.37 g/mol
Exact Mass341.18
IUPAC Name6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid
SMILESCC(C)CC(C(=O)O)C(CCC(F)(F)F)NOC1CCCCO1
InChIInChI=1S/C15H26F3NO4/c1-10(2)9-11(14(20)21)12(6-7-15(16,17)18)19-23-13-5-3-4-8-22-13/h10-13,19H,3-9H2,1-2H3,(H,20,21)
InChIKeyOJNOIXTZVNJNFV-UHFFFAOYSA-N
XLogP3.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[1-(oxan-2-yloxyamino)ethyl]pentanoic acid
CID 21256832
2-(oxan-2-yloxy)propanoic acid
CID 542280
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
4-methyl-2-(oxan-2-yloxyamino)-2-(1-oxopropan-2-yl)pentanoic acid
CID 54130755
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(E)-2-bromo-4-(oxan-2-yloxy)but-2-enoic acid
CID 87487170
2-[2-(oxan-2-yloxy)ethylsulfanyl]propanoic acid
CID 61369660
3-(oxan-2-yloxy)butanoic acid
CID 14279636
[(2R,3S)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 90284220
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid (CID 54153688) is 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid is CC(C)CC(C(=O)O)C(CCC(F)(F)F)NOC1CCCCO1.
What is the InChIKey of 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid?
The InChIKey is OJNOIXTZVNJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO4/c1-10(2)9-11(14(20)21)12(6-7-15(16,17)18)19-23-13-5-3-4-8-22-13/h10-13,19H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid?
6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid has a molecular weight of 341.37 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-(2-methylpropyl)-3-(oxan-2-yloxyamino)hexanoic acid is sourced from PubChem (CID 54153688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).