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

C14H16F3N3O2 — CID 137462650

IUPAC5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2/c1-8(2)6-18-11-4-3-9(5-10(11)14(15,16)17)12-7-22-13(21)20-19-12/h3-5,8,18H,6-7H2,1-2H3,(H,20,21)
InChIKeyUCSCXOFPNHJIGF-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.22
Rot. Bonds4

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

5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462650) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462650
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2/c1-8(2)6-18-11-4-3-9(5-10(11)14(15,16)17)12-7-22-13(21)20-19-12/h3-5,8,18H,6-7H2,1-2H3,(H,20,21)
InChIKeyUCSCXOFPNHJIGF-UHFFFAOYSA-N
XLogP3.22
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US11427553, Example 210
CID 137462649
US11427553, Example 225
CID 137462654
US11427553, Example 65
CID 137462660
US11427553, Example 248
CID 137462672
US11427553, Example 223
CID 137462689
US11427553, Example 204
CID 137462705
US11427553, Example 242
CID 137462712
US11427553, Example 239
CID 137462727
US11427553, Example 258
CID 137462728
US11427553, Example 215
CID 137462736
US11427553, Example 253
CID 137462741
US11427553, Example 280
CID 137462746

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462650) is 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CC(C)CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is UCSCXOFPNHJIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-8(2)6-18-11-4-3-9(5-10(11)14(15,16)17)12-7-22-13(21)20-19-12/h3-5,8,18H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 315.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylpropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).