1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol

C15H15F3N2O3 — CID 136569511

IUPAC1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccccc1NCc1noc2c1COCC2)C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)14(21)9-3-1-2-4-11(9)19-7-12-10-8-22-6-5-13(10)23-20-12/h1-4,14,19,21H,5-8H2
InChIKeyZLRYVFJVQJNCBT-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.96
Rot. Bonds4

About 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol

1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol (PubChem CID 136569511) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol
PubChem CID136569511
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccccc1NCc1noc2c1COCC2)C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)14(21)9-3-1-2-4-11(9)19-7-12-10-8-22-6-5-13(10)23-20-12/h1-4,14,19,21H,5-8H2
InChIKeyZLRYVFJVQJNCBT-UHFFFAOYSA-N
XLogP2.96
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol (CID 136569511) is 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol is OC(c1ccccc1NCc1noc2c1COCC2)C(F)(F)F.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol?
The InChIKey is ZLRYVFJVQJNCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c16-15(17,18)14(21)9-3-1-2-4-11(9)19-7-12-10-8-22-6-5-13(10)23-20-12/h1-4,14,19,21H,5-8H2.
What are the key properties of 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol?
1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol has a molecular weight of 328.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 136569511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).