(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine

C9H9F3N2O3S — CID 151594031

IUPAC(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C\c1cnc(S(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C9H9F3N2O3S/c1-16-14-5-6-4-13-9(17-6)18(15)3-2-7(10)8(11)12/h4-5H,2-3H2,1H3/b14-5-
InChIKeyQJCAUOLGMDUZLZ-RZNTYIFUSA-N
MW282.24 g/mol
LogP2.23
Rot. Bonds6

About (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine

(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 151594031) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
PubChem CID151594031
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C\c1cnc(S(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C9H9F3N2O3S/c1-16-14-5-6-4-13-9(17-6)18(15)3-2-7(10)8(11)12/h4-5H,2-3H2,1H3/b14-5-
InChIKeyQJCAUOLGMDUZLZ-RZNTYIFUSA-N
XLogP2.23
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine with MolForge

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Related Compounds

5-Methyl-2-(2,2,2-trifluoroethylsulfanyl)-1,3-oxazole
CID 130467264
(Z)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 149610226
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 149610227
(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
CID 150052269
(Z)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
CID 150052270
5-(Difluoromethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazole
CID 150086952
(E)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 150247571
(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 150247572
2-(3,4,4-Trifluorobut-3-enylsulfinyl)-1,3-oxazole-5-carbonitrile
CID 150339106
(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 150483352
(E)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 150483353
(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
CID 150495513

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine (CID 151594031) is (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine is CO/N=C\c1cnc(S(=O)CCC(F)=C(F)F)o1.
What is the InChIKey of (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is QJCAUOLGMDUZLZ-RZNTYIFUSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-16-14-5-6-4-13-9(17-6)18(15)3-2-7(10)8(11)12/h4-5H,2-3H2,1H3/b14-5-.
What are the key properties of (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 282.24 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 151594031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).