N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine

C13H17F3N2O2S — CID 155231028

IUPACN-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCc1nc(SCCC(F)=C(F)F)oc1C=NOCC(C)C
InChIInChI=1S/C13H17F3N2O2S/c1-8(2)7-19-17-6-11-9(3)18-13(20-11)21-5-4-10(14)12(15)16/h6,8H,4-5,7H2,1-3H3
InChIKeyYIKDUQVWPPBCQO-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.55
Rot. Bonds8

About N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine

N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155231028) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound NameN-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155231028
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCc1nc(SCCC(F)=C(F)F)oc1C=NOCC(C)C
InChIInChI=1S/C13H17F3N2O2S/c1-8(2)7-19-17-6-11-9(3)18-13(20-11)21-5-4-10(14)12(15)16/h6,8H,4-5,7H2,1-3H3
InChIKeyYIKDUQVWPPBCQO-UHFFFAOYSA-N
XLogP4.55
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.55
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 N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (CID 155231028) is N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is Cc1nc(SCCC(F)=C(F)F)oc1C=NOCC(C)C.
What is the InChIKey of N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is YIKDUQVWPPBCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8(2)7-19-17-6-11-9(3)18-13(20-11)21-5-4-10(14)12(15)16/h6,8H,4-5,7H2,1-3H3.
What are the key properties of N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 322.35 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155231028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).