(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine

C19H16F5N3O2 — CID 55921632

IUPAC(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine
SMILESC/C(=N/OCc1cccc(OCC(F)(F)F)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C19H16F5N3O2/c1-12(17-25-15-7-2-3-8-16(15)27(17)18(20)21)26-29-10-13-5-4-6-14(9-13)28-11-19(22,23)24/h2-9,18H,10-11H2,1H3/b26-12-
InChIKeyNLQONJGNLMVFHY-ZRGSRPPYSA-N
MW413.35 g/mol
LogP5.31
Rot. Bonds7

About (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine

(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine (PubChem CID 55921632) has the molecular formula C19H16F5N3O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine
PubChem CID55921632
Molecular FormulaC19H16F5N3O2
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine
SMILESC/C(=N/OCc1cccc(OCC(F)(F)F)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C19H16F5N3O2/c1-12(17-25-15-7-2-3-8-16(15)27(17)18(20)21)26-29-10-13-5-4-6-14(9-13)28-11-19(22,23)24/h2-9,18H,10-11H2,1H3/b26-12-
InChIKeyNLQONJGNLMVFHY-ZRGSRPPYSA-N
XLogP5.31
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.31
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

4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-2-methylbutan-2-ol
CID 126807599
2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 42934294
2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 42930192
N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline
CID 94539435
2-[(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 30102627
N-[2-(cyclohexen-1-yl)ethyl]-2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxyacetamide
CID 42930191
1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene
CID 146722798
1-(difluoromethyl)-2-[(3-methylsulfonylphenoxy)methyl]benzimidazole
CID 55733438
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
CID 131887014
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000265

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine?
The IUPAC name of (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine (CID 55921632) is (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine.
What is the SMILES notation for (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine?
The canonical SMILES for (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine is C/C(=N/OCc1cccc(OCC(F)(F)F)c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine?
The InChIKey is NLQONJGNLMVFHY-ZRGSRPPYSA-N. The full InChI is InChI=1S/C19H16F5N3O2/c1-12(17-25-15-7-2-3-8-16(15)27(17)18(20)21)26-29-10-13-5-4-6-14(9-13)28-11-19(22,23)24/h2-9,18H,10-11H2,1H3/b26-12-.
What are the key properties of (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine?
(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine has a molecular weight of 413.35 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine is sourced from PubChem (CID 55921632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).