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

C13H6Cl3FN2 — CID 107574674

IUPAC5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile
SMILESN#Cc1cc(Cl)ccc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H6Cl3FN2/c14-8-1-2-12(7(3-8)6-18)19-9-4-10(15)13(17)11(16)5-9/h1-5,19H
InChIKeyDYLWQSXQBLLBFQ-UHFFFAOYSA-N
MW315.56 g/mol
LogP5.40
Rot. Bonds2

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

5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile (PubChem CID 107574674) has the molecular formula C13H6Cl3FN2 and a molecular weight of 315.56 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile
PubChem CID107574674
Molecular FormulaC13H6Cl3FN2
Molecular Weight315.56 g/mol
Exact Mass313.96
IUPAC Name5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile
SMILESN#Cc1cc(Cl)ccc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H6Cl3FN2/c14-8-1-2-12(7(3-8)6-18)19-9-4-10(15)13(17)11(16)5-9/h1-5,19H
InChIKeyDYLWQSXQBLLBFQ-UHFFFAOYSA-N
XLogP5.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-chloro-5-fluoroanilino)benzonitrile
CID 107366251
5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248
5-chloro-2-(4-iodoanilino)benzonitrile
CID 63510924
2-(2,4-dichloroanilino)-5-fluorobenzonitrile
CID 63668512
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
5-chloro-2-(4-propan-2-ylanilino)benzonitrile
CID 63510225
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
2-(4-chloro-2-fluoroanilino)-5-fluorobenzonitrile
CID 63669042
5-chloro-2-(3-chloro-2-methylanilino)benzonitrile
CID 63516498

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile?
The IUPAC name of 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile (CID 107574674) is 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile?
The canonical SMILES for 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile is N#Cc1cc(Cl)ccc1Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile?
The InChIKey is DYLWQSXQBLLBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3FN2/c14-8-1-2-12(7(3-8)6-18)19-9-4-10(15)13(17)11(16)5-9/h1-5,19H.
What are the key properties of 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile?
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile has a molecular weight of 315.56 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile is sourced from PubChem (CID 107574674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).