N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline

C17H16F2N4O — CID 94539435

IUPACN-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline
SMILESCOc1cccc(N/N=C(\C)c2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C17H16F2N4O/c1-11(21-22-12-6-5-7-13(10-12)24-2)16-20-14-8-3-4-9-15(14)23(16)17(18)19/h3-10,17,22H,1-2H3/b21-11+
InChIKeyBPMWQMWMXPGHAF-SRZZPIQSSA-N
MW330.34 g/mol
LogP4.28
Rot. Bonds5

About N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline

N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline (PubChem CID 94539435) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline
PubChem CID94539435
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline
SMILESCOc1cccc(N/N=C(\C)c2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C17H16F2N4O/c1-11(21-22-12-6-5-7-13(10-12)24-2)16-20-14-8-3-4-9-15(14)23(16)17(18)19/h3-10,17,22H,1-2H3/b21-11+
InChIKeyBPMWQMWMXPGHAF-SRZZPIQSSA-N
XLogP4.28
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
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

N-[(E)-1-(1-methylbenzimidazol-2-yl)ethylideneamino]aniline
CID 134100687
2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 42930192
(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine
CID 55921632
(1Z)-N-(3-methoxyphenyl)-2-oxopropanehydrazonoyl chloride
CID 22909163
2-[3-[acetyl(methyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-methoxyphenyl)butanamide
CID 53097740
4-[(E)-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl]-2,6-dimethoxyphenol
CID 136912886
2-[(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 30102627
3-methoxy-N-[1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 17010086
1-(difluoromethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625311
1-(1-ethylbenzimidazol-2-yl)-3-(3-methoxyphenyl)urea
CID 35279970
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 33245642
1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine
CID 172985156

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline?
The IUPAC name of N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline (CID 94539435) is N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline.
What is the SMILES notation for N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline?
The canonical SMILES for N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline is COc1cccc(N/N=C(\C)c2nc3ccccc3n2C(F)F)c1.
What is the InChIKey of N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline?
The InChIKey is BPMWQMWMXPGHAF-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H16F2N4O/c1-11(21-22-12-6-5-7-13(10-12)24-2)16-20-14-8-3-4-9-15(14)23(16)17(18)19/h3-10,17,22H,1-2H3/b21-11+.
What are the key properties of N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline?
N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline has a molecular weight of 330.34 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]-3-methoxyaniline is sourced from PubChem (CID 94539435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).