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

C13H17F3N2O4S — CID 150532020

IUPAC(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCC(C)CCO/N=C/c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C13H17F3N2O4S/c1-9(2)3-5-21-18-8-10-7-17-13(22-10)23(19,20)6-4-11(14)12(15)16/h7-9H,3-6H2,1-2H3/b18-8+
InChIKeyIEAVPOFEEJHGFP-QGMBQPNBSA-N
MW354.35 g/mol
LogP3.31
Rot. Bonds9

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

(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 150532020) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
PubChem CID150532020
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCC(C)CCO/N=C/c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C13H17F3N2O4S/c1-9(2)3-5-21-18-8-10-7-17-13(22-10)23(19,20)6-4-11(14)12(15)16/h7-9H,3-6H2,1-2H3/b18-8+
InChIKeyIEAVPOFEEJHGFP-QGMBQPNBSA-N
XLogP3.31
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (CID 150532020) is (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is CC(C)CCO/N=C/c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1.
What is the InChIKey of (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is IEAVPOFEEJHGFP-QGMBQPNBSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-9(2)3-5-21-18-8-10-7-17-13(22-10)23(19,20)6-4-11(14)12(15)16/h7-9H,3-6H2,1-2H3/b18-8+.
What are the key properties of (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 354.35 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 150532020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).