4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile

C20H20FN3O3 — CID 139814086

IUPAC4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
SMILESCCOc1ccc(Nc2c(C#N)c(C#N)c(F)c(OCC)c2OCC)cc1
InChIInChI=1S/C20H20FN3O3/c1-4-25-14-9-7-13(8-10-14)24-18-16(12-23)15(11-22)17(21)19(26-5-2)20(18)27-6-3/h7-10,24H,4-6H2,1-3H3
InChIKeyAOHJADROFNPYPV-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.51
Rot. Bonds8

About 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile

4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile (PubChem CID 139814086) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
PubChem CID139814086
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile
SMILESCCOc1ccc(Nc2c(C#N)c(C#N)c(F)c(OCC)c2OCC)cc1
InChIInChI=1S/C20H20FN3O3/c1-4-25-14-9-7-13(8-10-14)24-18-16(12-23)15(11-22)17(21)19(26-5-2)20(18)27-6-3/h7-10,24H,4-6H2,1-3H3
InChIKeyAOHJADROFNPYPV-UHFFFAOYSA-N
XLogP4.51
TPSA87.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-butylsulfanyl-5-(4-ethoxyanilino)-3,6-difluorobenzene-1,2-dicarbonitrile
CID 139814116
4-(4-ethoxyanilino)-3,6-difluoro-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139814005
4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 19352145
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 23088249
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375285
4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814018
4-(4-ethoxyanilino)benzene-1,2-dicarbonitrile
CID 139772534
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656
4-anilino-3,6-difluoro-5-methoxybenzene-1,2-dicarbonitrile
CID 139814017
3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
CID 103913700
2-fluoro-6-(4-propoxyanilino)benzonitrile
CID 79513492

Frequently Asked Questions

What is the IUPAC name of 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile (CID 139814086) is 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile is CCOc1ccc(Nc2c(C#N)c(C#N)c(F)c(OCC)c2OCC)cc1.
What is the InChIKey of 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile?
The InChIKey is AOHJADROFNPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-4-25-14-9-7-13(8-10-14)24-18-16(12-23)15(11-22)17(21)19(26-5-2)20(18)27-6-3/h7-10,24H,4-6H2,1-3H3.
What are the key properties of 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile?
4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile has a molecular weight of 369.40 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxy-3-(4-ethoxyanilino)-6-fluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139814086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).