4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile

C14H8ClFN4 — CID 107787128

IUPAC4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2cc(F)c(Cl)cc2N)cc1C#N
InChIInChI=1S/C14H8ClFN4/c15-11-4-13(19)14(5-12(11)16)20-10-2-1-8(6-17)9(3-10)7-18/h1-5,20H,19H2
InChIKeyFHOADQKVKXGDOS-UHFFFAOYSA-N
MW286.70 g/mol
LogP3.55
Rot. Bonds2

About 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile

4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile (PubChem CID 107787128) has the molecular formula C14H8ClFN4 and a molecular weight of 286.70 g/mol. Its IUPAC name is 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
PubChem CID107787128
Molecular FormulaC14H8ClFN4
Molecular Weight286.70 g/mol
Exact Mass286.04
IUPAC Name4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2cc(F)c(Cl)cc2N)cc1C#N
InChIInChI=1S/C14H8ClFN4/c15-11-4-13(19)14(5-12(11)16)20-10-2-1-8(6-17)9(3-10)7-18/h1-5,20H,19H2
InChIKeyFHOADQKVKXGDOS-UHFFFAOYSA-N
XLogP3.55
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081
4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787150
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
5-(2-amino-4-fluoro-5-methylanilino)-2-fluorobenzonitrile
CID 103590292
5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
CID 62318209
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
2-N-(3-chloro-4-fluorophenyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102226
2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107571548

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile (CID 107787128) is 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile is N#Cc1ccc(Nc2cc(F)c(Cl)cc2N)cc1C#N.
What is the InChIKey of 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile?
The InChIKey is FHOADQKVKXGDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4/c15-11-4-13(19)14(5-12(11)16)20-10-2-1-8(6-17)9(3-10)7-18/h1-5,20H,19H2.
What are the key properties of 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile?
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile has a molecular weight of 286.70 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107787128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).