5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C14H16F3N3O3 — CID 137462649

IUPAC5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)(O)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c1-13(2,22)7-18-10-4-3-8(5-9(10)14(15,16)17)11-6-23-12(21)20-19-11/h3-5,18,22H,6-7H2,1-2H3,(H,20,21)
InChIKeyBQKWMVANZSMRQL-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.33
Rot. Bonds4

About 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462649) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462649
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)(O)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c1-13(2,22)7-18-10-4-3-8(5-9(10)14(15,16)17)11-6-23-12(21)20-19-11/h3-5,18,22H,6-7H2,1-2H3,(H,20,21)
InChIKeyBQKWMVANZSMRQL-UHFFFAOYSA-N
XLogP2.33
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462649) is 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CC(C)(O)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is BQKWMVANZSMRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-13(2,22)7-18-10-4-3-8(5-9(10)14(15,16)17)11-6-23-12(21)20-19-11/h3-5,18,22H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 331.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-hydroxy-2-methylpropyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).