2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile

C13H8Cl2FN3 — CID 107571548

IUPAC2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
SMILESN#Cc1cc(Nc2cc(Cl)c(F)c(Cl)c2)ccc1N
InChIInChI=1S/C13H8Cl2FN3/c14-10-4-9(5-11(15)13(10)16)19-8-1-2-12(18)7(3-8)6-17/h1-5,19H,18H2
InChIKeyXQWUBURJPAWCJG-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.33
Rot. Bonds2

About 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile

2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile (PubChem CID 107571548) has the molecular formula C13H8Cl2FN3 and a molecular weight of 296.13 g/mol. Its IUPAC name is 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
PubChem CID107571548
Molecular FormulaC13H8Cl2FN3
Molecular Weight296.13 g/mol
Exact Mass295.01
IUPAC Name2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
SMILESN#Cc1cc(Nc2cc(Cl)c(F)c(Cl)c2)ccc1N
InChIInChI=1S/C13H8Cl2FN3/c14-10-4-9(5-11(15)13(10)16)19-8-1-2-12(18)7(3-8)6-17/h1-5,19H,18H2
InChIKeyXQWUBURJPAWCJG-UHFFFAOYSA-N
XLogP4.33
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
2-amino-5-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107643342
2-amino-5-(2-chloro-5-iodoanilino)benzonitrile
CID 114258527
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107574674
2-amino-5-(3-methylanilino)benzonitrile
CID 113323826
2-amino-5-(2,3-dihydro-1H-inden-5-ylamino)benzonitrile
CID 115499036
4-(4,6-diamino-3-chloro-2-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787150
2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
CID 115499677
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787128
2-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile?
The IUPAC name of 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile (CID 107571548) is 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile.
What is the SMILES notation for 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile?
The canonical SMILES for 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile is N#Cc1cc(Nc2cc(Cl)c(F)c(Cl)c2)ccc1N.
What is the InChIKey of 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile?
The InChIKey is XQWUBURJPAWCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN3/c14-10-4-9(5-11(15)13(10)16)19-8-1-2-12(18)7(3-8)6-17/h1-5,19H,18H2.
What are the key properties of 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile?
2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile has a molecular weight of 296.13 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile is sourced from PubChem (CID 107571548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).