3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol

C7H12F3NO2 — CID 129016618

IUPAC3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol
SMILESC=C(O)C(C)(C)NOCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(12)6(2,3)11-13-4-7(8,9)10/h11-12H,1,4H2,2-3H3
InChIKeyPARSSWAKNJNCLH-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.92
Rot. Bonds4

About 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol

3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol (PubChem CID 129016618) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol.

Molecular Properties

Compound Name3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol
PubChem CID129016618
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Name3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol
SMILESC=C(O)C(C)(C)NOCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(12)6(2,3)11-13-4-7(8,9)10/h11-12H,1,4H2,2-3H3
InChIKeyPARSSWAKNJNCLH-UHFFFAOYSA-N
XLogP1.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol?
The IUPAC name of 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol (CID 129016618) is 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol.
What is the SMILES notation for 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol?
The canonical SMILES for 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol is C=C(O)C(C)(C)NOCC(F)(F)F.
What is the InChIKey of 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol?
The InChIKey is PARSSWAKNJNCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-5(12)6(2,3)11-13-4-7(8,9)10/h11-12H,1,4H2,2-3H3.
What are the key properties of 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol?
3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol has a molecular weight of 199.17 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,2,2-trifluoroethoxyamino)but-1-en-2-ol is sourced from PubChem (CID 129016618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).