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

C13H15F3N2O3S — CID 155226672

IUPAC(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
SMILESCc1nc(S(=O)CCC(F)=C(F)F)oc1/C=N/OCC1CC1
InChIInChI=1S/C13H15F3N2O3S/c1-8-11(6-17-20-7-9-2-3-9)21-13(18-8)22(19)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b17-6+
InChIKeySTTJRUBWFDUGRI-UBKPWBPPSA-N
MW336.34 g/mol
LogP3.32
Rot. Bonds8

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

(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155226672) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155226672
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine
SMILESCc1nc(S(=O)CCC(F)=C(F)F)oc1/C=N/OCC1CC1
InChIInChI=1S/C13H15F3N2O3S/c1-8-11(6-17-20-7-9-2-3-9)21-13(18-8)22(19)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b17-6+
InChIKeySTTJRUBWFDUGRI-UBKPWBPPSA-N
XLogP3.32
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.32
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine (CID 155226672) is (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine is Cc1nc(S(=O)CCC(F)=C(F)F)oc1/C=N/OCC1CC1.
What is the InChIKey of (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is STTJRUBWFDUGRI-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-8-11(6-17-20-7-9-2-3-9)21-13(18-8)22(19)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b17-6+.
What are the key properties of (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 336.34 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155226672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).