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

C10H11F3N2O2S — CID 155231142

IUPACN-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCCON=Cc1cnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C10H11F3N2O2S/c1-2-16-15-6-7-5-14-10(17-7)18-4-3-8(11)9(12)13/h5-6H,2-4H2,1H3
InChIKeyAAYGYNJXCUONOG-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.60
Rot. Bonds7

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

N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155231142) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound NameN-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155231142
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC NameN-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCCON=Cc1cnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C10H11F3N2O2S/c1-2-16-15-6-7-5-14-10(17-7)18-4-3-8(11)9(12)13/h5-6H,2-4H2,1H3
InChIKeyAAYGYNJXCUONOG-UHFFFAOYSA-N
XLogP3.60
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.60
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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Related Compounds

(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
CID 152709883
5-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 155754142
1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine
CID 155231130
5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 22714643
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
CID 150495514
(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine
CID 155231093
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
CID 150679709
1-[2-(4,4-difluorobut-3-enoxysulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 175061141
(E)-N-ethoxy-2-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanimine
CID 155226621
(E)-N-(3-methylbutoxy)-2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]ethanimine
CID 155226611
(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
CID 155226750
2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 86155661

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (CID 155231142) is N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is CCON=Cc1cnc(SCCC(F)=C(F)F)o1.
What is the InChIKey of N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is AAYGYNJXCUONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-2-16-15-6-7-5-14-10(17-7)18-4-3-8(11)9(12)13/h5-6H,2-4H2,1H3.
What are the key properties of N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 280.27 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155231142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).