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

C13H17F3N2O2S — CID 151352975

IUPAC(Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCC(C)CCO/N=C\c1cnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C13H17F3N2O2S/c1-9(2)3-5-19-18-8-10-7-17-13(20-10)21-6-4-11(14)12(15)16/h7-9H,3-6H2,1-2H3/b18-8-
InChIKeyOMWGUYOEGRVSDT-LSCVHKIXSA-N
MW322.35 g/mol
LogP4.63
Rot. Bonds9

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

(Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 151352975) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
PubChem CID151352975
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name(Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCC(C)CCO/N=C\c1cnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C13H17F3N2O2S/c1-9(2)3-5-19-18-8-10-7-17-13(20-10)21-6-4-11(14)12(15)16/h7-9H,3-6H2,1-2H3/b18-8-
InChIKeyOMWGUYOEGRVSDT-LSCVHKIXSA-N
XLogP4.63
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

5-Propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)-1,3-oxazole
CID 134224595
(Z)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 149610226
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 149610227
(E)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
CID 150052269
(Z)-N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
CID 150052270
(E)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 150247571
(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 150247572
(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 150483352
(E)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-methoxymethanimine
CID 150483353
(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
CID 150495513
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
CID 150495514
(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
CID 150532020

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (CID 151352975) is (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is CC(C)CCO/N=C\c1cnc(SCCC(F)=C(F)F)o1.
What is the InChIKey of (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is OMWGUYOEGRVSDT-LSCVHKIXSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-9(2)3-5-19-18-8-10-7-17-13(20-10)21-6-4-11(14)12(15)16/h7-9H,3-6H2,1-2H3/b18-8-.
What are the key properties of (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
(Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 322.35 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 151352975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).