1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol

C9H18F3NO3 — CID 82722599

IUPAC1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
SMILESCC(C)(C)OCC(O)CNOCC(F)(F)F
InChIInChI=1S/C9H18F3NO3/c1-8(2,3)15-5-7(14)4-13-16-6-9(10,11)12/h7,13-14H,4-6H2,1-3H3
InChIKeyRIKHXGJQLOLGSS-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.25
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol

1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol (PubChem CID 82722599) has the molecular formula C9H18F3NO3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
PubChem CID82722599
Molecular FormulaC9H18F3NO3
Molecular Weight245.24 g/mol
Exact Mass245.12
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
SMILESCC(C)(C)OCC(O)CNOCC(F)(F)F
InChIInChI=1S/C9H18F3NO3/c1-8(2,3)15-5-7(14)4-13-16-6-9(10,11)12/h7,13-14H,4-6H2,1-3H3
InChIKeyRIKHXGJQLOLGSS-UHFFFAOYSA-N
XLogP1.25
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol (CID 82722599) is 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol is CC(C)(C)OCC(O)CNOCC(F)(F)F.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
The InChIKey is RIKHXGJQLOLGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3/c1-8(2,3)15-5-7(14)4-13-16-6-9(10,11)12/h7,13-14H,4-6H2,1-3H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol?
1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol has a molecular weight of 245.24 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-3-(2,2,2-trifluoroethoxyamino)propan-2-ol is sourced from PubChem (CID 82722599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).