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

C11H14F3N3OS — CID 150430952

IUPAC(Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
SMILESCCO/N=C\c1cnc(SCCC(F)=C(F)F)n1C
InChIInChI=1S/C11H14F3N3OS/c1-3-18-16-7-8-6-15-11(17(8)2)19-5-4-9(12)10(13)14/h6-7H,3-5H2,1-2H3/b16-7-
InChIKeyHJTNFOJVPOZQSF-APSNUPSMSA-N
MW293.31 g/mol
LogP3.35
Rot. Bonds7

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

(Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine (PubChem CID 150430952) has the molecular formula C11H14F3N3OS and a molecular weight of 293.31 g/mol. Its IUPAC name is (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
PubChem CID150430952
Molecular FormulaC11H14F3N3OS
Molecular Weight293.31 g/mol
Exact Mass293.08
IUPAC Name(Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
SMILESCCO/N=C\c1cnc(SCCC(F)=C(F)F)n1C
InChIInChI=1S/C11H14F3N3OS/c1-3-18-16-7-8-6-15-11(17(8)2)19-5-4-9(12)10(13)14/h6-7H,3-5H2,1-2H3/b16-7-
InChIKeyHJTNFOJVPOZQSF-APSNUPSMSA-N
XLogP3.35
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.35
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

2-(4,4-Difluorobut-3-enylsulfonyl)-1,4-dimethylimidazole
CID 21850323
2-(4,4-Difluorobut-3-enylsulfanyl)-5-methyl-1-propan-2-ylimidazole
CID 21850421
2-(4,4-Difluorobut-3-enylsulfonyl)-1,5-dimethylimidazole
CID 21850425
2-(4,4-Difluorobut-3-enylsulfanyl)-4-methyl-1-propan-2-ylimidazole
CID 21850453
2-(4,4-Difluorobut-3-enylsulfanyl)-1,5-dimethylimidazole
CID 21850505
2-(4,4-Difluorobut-3-enylsulfanyl)-1,4-dimethylimidazole
CID 21850514
4-(Trifluoromethyl)-1-(3,3,3-trifluoropropylsulfanylmethyl)imidazole
CID 25211509
Trimethyl-[2-[[4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl]-lambda4-sulfane
CID 132215758
(NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine
CID 137255403
1-(2-Methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole
CID 146552717
2-Bromo-1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazole
CID 146553070
(E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
CID 150430951

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The IUPAC name of (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine (CID 150430952) is (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine.
What is the SMILES notation for (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The canonical SMILES for (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine is CCO/N=C\c1cnc(SCCC(F)=C(F)F)n1C.
What is the InChIKey of (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
The InChIKey is HJTNFOJVPOZQSF-APSNUPSMSA-N. The full InChI is InChI=1S/C11H14F3N3OS/c1-3-18-16-7-8-6-15-11(17(8)2)19-5-4-9(12)10(13)14/h6-7H,3-5H2,1-2H3/b16-7-.
What are the key properties of (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine?
(Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine has a molecular weight of 293.31 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine is sourced from PubChem (CID 150430952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).