3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one

C17H19F3N2O3 — CID 161132250

IUPAC3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
SMILESO=C1CN=C(c2ccc(NCC3CCOCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)13-7-12(15-10-25-16(23)9-22-15)1-2-14(13)21-8-11-3-5-24-6-4-11/h1-2,7,11,21H,3-6,8-10H2
InChIKeyUMIQYJJJLXNLKR-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.89
Rot. Bonds4

About 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one

3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one (PubChem CID 161132250) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one.

Molecular Properties

Compound Name3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
PubChem CID161132250
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
SMILESO=C1CN=C(c2ccc(NCC3CCOCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)13-7-12(15-10-25-16(23)9-22-15)1-2-14(13)21-8-11-3-5-24-6-4-11/h1-2,7,11,21H,3-6,8-10H2
InChIKeyUMIQYJJJLXNLKR-UHFFFAOYSA-N
XLogP2.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one?
The IUPAC name of 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one (CID 161132250) is 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one.
What is the SMILES notation for 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one?
The canonical SMILES for 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one is O=C1CN=C(c2ccc(NCC3CCOCC3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one?
The InChIKey is UMIQYJJJLXNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c18-17(19,20)13-7-12(15-10-25-16(23)9-22-15)1-2-14(13)21-8-11-3-5-24-6-4-11/h1-2,7,11,21H,3-6,8-10H2.
What are the key properties of 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one?
3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one has a molecular weight of 356.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one is sourced from PubChem (CID 161132250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).