2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

C13H11F3N2O2 — CID 154664103

IUPAC2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(C3CC3)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)10-5-8(3-4-9(10)7-1-2-7)12-18-17-11(19)6-20-12/h3-5,7H,1-2,6H2,(H,17,19)
InChIKeyOITGWDZRZJMOBW-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.39
Rot. Bonds2

About 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 154664103) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID154664103
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(C3CC3)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)10-5-8(3-4-9(10)7-1-2-7)12-18-17-11(19)6-20-12/h3-5,7H,1-2,6H2,(H,17,19)
InChIKeyOITGWDZRZJMOBW-UHFFFAOYSA-N
XLogP2.39
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664126
2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 155026024
2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one
CID 13365861
2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664194
1-cyclopropyl-4-methyl-2-(trifluoromethyl)benzene
CID 118269320
1-cyclopropyl-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 168958846
3-[4-methyl-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 67154935
(3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155025957
5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463024
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463003
4-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 53417785
2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 13423944

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 154664103) is 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is O=C1COC(c2ccc(C3CC3)c(C(F)(F)F)c2)=NN1.
What is the InChIKey of 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is OITGWDZRZJMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)10-5-8(3-4-9(10)7-1-2-7)12-18-17-11(19)6-20-12/h3-5,7H,1-2,6H2,(H,17,19).
What are the key properties of 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 284.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 154664103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).