(Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine

C10H12F3N3OS — CID 151607385

IUPAC(Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
SMILESCO/N=C\c1cnc(SCCC(F)=C(F)F)n1C
InChIInChI=1S/C10H12F3N3OS/c1-16-7(6-15-17-2)5-14-10(16)18-4-3-8(11)9(12)13/h5-6H,3-4H2,1-2H3/b15-6-
InChIKeyQLTPDBMHPINULI-UUASQNMZSA-N
MW279.29 g/mol
LogP2.96
Rot. Bonds6

About (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine

(Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine (PubChem CID 151607385) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
PubChem CID151607385
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name(Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
SMILESCO/N=C\c1cnc(SCCC(F)=C(F)F)n1C
InChIInChI=1S/C10H12F3N3OS/c1-16-7(6-15-17-2)5-14-10(16)18-4-3-8(11)9(12)13/h5-6H,3-4H2,1-2H3/b15-6-
InChIKeyQLTPDBMHPINULI-UUASQNMZSA-N
XLogP2.96
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.96
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 (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The IUPAC name of (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine (CID 151607385) is (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine.
What is the SMILES notation for (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The canonical SMILES for (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine is CO/N=C\c1cnc(SCCC(F)=C(F)F)n1C.
What is the InChIKey of (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The InChIKey is QLTPDBMHPINULI-UUASQNMZSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c1-16-7(6-15-17-2)5-14-10(16)18-4-3-8(11)9(12)13/h5-6H,3-4H2,1-2H3/b15-6-.
What are the key properties of (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
(Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine has a molecular weight of 279.29 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine is sourced from PubChem (CID 151607385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).