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

C12H13F3N2O4S — CID 150052269

IUPAC(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESO=S(=O)(CCC(F)=C(F)F)c1ncc(/C=N/OCC2CC2)o1
InChIInChI=1S/C12H13F3N2O4S/c13-10(11(14)15)3-4-22(18,19)12-16-5-9(21-12)6-17-20-7-8-1-2-8/h5-6,8H,1-4,7H2/b17-6+
InChIKeyDLOMJKANJZVLFJ-UBKPWBPPSA-N
MW338.31 g/mol
LogP2.68
Rot. Bonds8

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

(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 150052269) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
PubChem CID150052269
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESO=S(=O)(CCC(F)=C(F)F)c1ncc(/C=N/OCC2CC2)o1
InChIInChI=1S/C12H13F3N2O4S/c13-10(11(14)15)3-4-22(18,19)12-16-5-9(21-12)6-17-20-7-8-1-2-8/h5-6,8H,1-4,7H2/b17-6+
InChIKeyDLOMJKANJZVLFJ-UBKPWBPPSA-N
XLogP2.68
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.68
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 (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (CID 150052269) is (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is O=S(=O)(CCC(F)=C(F)F)c1ncc(/C=N/OCC2CC2)o1.
What is the InChIKey of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is DLOMJKANJZVLFJ-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c13-10(11(14)15)3-4-22(18,19)12-16-5-9(21-12)6-17-20-7-8-1-2-8/h5-6,8H,1-4,7H2/b17-6+.
What are the key properties of (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 338.31 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 150052269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).