4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile

C14H9ClFN5 — CID 107787150

IUPAC4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2c(N)cc(N)c(Cl)c2F)cc1C#N
InChIInChI=1S/C14H9ClFN5/c15-12-10(19)4-11(20)14(13(12)16)21-9-2-1-7(5-17)8(3-9)6-18/h1-4,21H,19-20H2
InChIKeyTYHSGWXGFQZUFT-UHFFFAOYSA-N
MW301.71 g/mol
LogP3.13
Rot. Bonds2

About 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile

4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile (PubChem CID 107787150) has the molecular formula C14H9ClFN5 and a molecular weight of 301.71 g/mol. Its IUPAC name is 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile
PubChem CID107787150
Molecular FormulaC14H9ClFN5
Molecular Weight301.71 g/mol
Exact Mass301.05
IUPAC Name4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2c(N)cc(N)c(Cl)c2F)cc1C#N
InChIInChI=1S/C14H9ClFN5/c15-12-10(19)4-11(20)14(13(12)16)21-9-2-1-7(5-17)8(3-9)6-18/h1-4,21H,19-20H2
InChIKeyTYHSGWXGFQZUFT-UHFFFAOYSA-N
XLogP3.13
TPSA111.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-N-(4-chloro-3-fluorophenyl)-6-fluorobenzene-1,2,4-triamine
CID 103552819
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787128
2-amino-5-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107643342
2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107571548
1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 107802827
5-chloro-6-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2,4-triamine
CID 103552628
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
5-chloro-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552522
4-[(4-amino-5-methyl-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
CID 107787129
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081
2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 115499574
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile (CID 107787150) is 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile is N#Cc1ccc(Nc2c(N)cc(N)c(Cl)c2F)cc1C#N.
What is the InChIKey of 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile?
The InChIKey is TYHSGWXGFQZUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN5/c15-12-10(19)4-11(20)14(13(12)16)21-9-2-1-7(5-17)8(3-9)6-18/h1-4,21H,19-20H2.
What are the key properties of 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile?
4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile has a molecular weight of 301.71 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107787150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).