4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile

C21H14F2N4O — CID 139814018

IUPAC4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
SMILESCOc1ccc(Nc2c(F)c(C#N)c(C#N)c(F)c2Nc2ccccc2)cc1
InChIInChI=1S/C21H14F2N4O/c1-28-15-9-7-14(8-10-15)27-21-19(23)17(12-25)16(11-24)18(22)20(21)26-13-5-3-2-4-6-13/h2-10,26-27H,1H3
InChIKeyUOCMOUKOTLJQIT-UHFFFAOYSA-N
MW376.37 g/mol
LogP5.20
Rot. Bonds5

About 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile

4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile (PubChem CID 139814018) has the molecular formula C21H14F2N4O and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
PubChem CID139814018
Molecular FormulaC21H14F2N4O
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
SMILESCOc1ccc(Nc2c(F)c(C#N)c(C#N)c(F)c2Nc2ccccc2)cc1
InChIInChI=1S/C21H14F2N4O/c1-28-15-9-7-14(8-10-15)27-21-19(23)17(12-25)16(11-24)18(22)20(21)26-13-5-3-2-4-6-13/h2-10,26-27H,1H3
InChIKeyUOCMOUKOTLJQIT-UHFFFAOYSA-N
XLogP5.20
TPSA80.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 23088249
4-anilino-3,6-difluoro-5-methoxybenzene-1,2-dicarbonitrile
CID 139814017
4-anilino-3,6-difluoro-5-[(2-methylpropan-2-yl)oxy]benzene-1,2-dicarbonitrile
CID 139814110
3,6-difluoro-1-N,2-N,4-N,5-N-tetraphenylbenzene-1,2,4,5-tetramine
CID 101426182
2-(4-methoxyanilino)-4,6-diphenylpyridine-3-carbonitrile
CID 3360693
4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
CID 139814086
4-butylsulfanyl-3,6-difluoro-5-(3-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814099
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
3-amino-5-anilino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 118956532
3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile
CID 139615505
2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
CID 107532976
4-anilino-5-[(E)-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 135400596

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile (CID 139814018) is 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile is COc1ccc(Nc2c(F)c(C#N)c(C#N)c(F)c2Nc2ccccc2)cc1.
What is the InChIKey of 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile?
The InChIKey is UOCMOUKOTLJQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O/c1-28-15-9-7-14(8-10-15)27-21-19(23)17(12-25)16(11-24)18(22)20(21)26-13-5-3-2-4-6-13/h2-10,26-27H,1H3.
What are the key properties of 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile?
4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile has a molecular weight of 376.37 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139814018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).