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

C9H9F3N2O4S — CID 150933598

IUPAC(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C\c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C9H9F3N2O4S/c1-17-14-5-6-4-13-9(18-6)19(15,16)3-2-7(10)8(11)12/h4-5H,2-3H2,1H3/b14-5-
InChIKeyLGNUBTJKIUEGNC-RZNTYIFUSA-N
MW298.24 g/mol
LogP1.90
Rot. Bonds6

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

(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 150933598) has the molecular formula C9H9F3N2O4S and a molecular weight of 298.24 g/mol. Its IUPAC name is (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
PubChem CID150933598
Molecular FormulaC9H9F3N2O4S
Molecular Weight298.24 g/mol
Exact Mass298.02
IUPAC Name(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C\c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C9H9F3N2O4S/c1-17-14-5-6-4-13-9(18-6)19(15,16)3-2-7(10)8(11)12/h4-5H,2-3H2,1H3/b14-5-
InChIKeyLGNUBTJKIUEGNC-RZNTYIFUSA-N
XLogP1.90
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (CID 150933598) is (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is CO/N=C\c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1.
What is the InChIKey of (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is LGNUBTJKIUEGNC-RZNTYIFUSA-N. The full InChI is InChI=1S/C9H9F3N2O4S/c1-17-14-5-6-4-13-9(18-6)19(15,16)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-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 298.24 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 150933598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).