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

C10H11F3N2O2S — CID 151947773

IUPACN-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide
SMILESCc1nc(SCCC(F)=C(F)F)oc1/C=[N+](/C)[O-]
InChIInChI=1S/C10H11F3N2O2S/c1-6-8(5-15(2)16)17-10(14-6)18-4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b15-5-
InChIKeyTVZQRDFKQKVFPB-WCSRMQSCSA-N
MW280.27 g/mol
LogP3.10
Rot. Bonds5

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

N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide (PubChem CID 151947773) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide
PubChem CID151947773
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC NameN-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide
SMILESCc1nc(SCCC(F)=C(F)F)oc1/C=[N+](/C)[O-]
InChIInChI=1S/C10H11F3N2O2S/c1-6-8(5-15(2)16)17-10(14-6)18-4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b15-5-
InChIKeyTVZQRDFKQKVFPB-WCSRMQSCSA-N
XLogP3.10
TPSA52.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 86155661
5-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 155754142
N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231142
5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 22714643
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 103761124
(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine
CID 155231093
2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 135334487
2-pyridin-4-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 1487991
2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 23035412
2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 19811954
3,4,4-trifluorobut-3-enyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamodithioate
CID 54538331
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]ethanimine
CID 150495514

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide?
The IUPAC name of N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide (CID 151947773) is N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide.
What is the SMILES notation for N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide?
The canonical SMILES for N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide is Cc1nc(SCCC(F)=C(F)F)oc1/C=[N+](/C)[O-].
What is the InChIKey of N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide?
The InChIKey is TVZQRDFKQKVFPB-WCSRMQSCSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-6-8(5-15(2)16)17-10(14-6)18-4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b15-5-.
What are the key properties of N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide?
N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide has a molecular weight of 280.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine oxide is sourced from PubChem (CID 151947773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).