5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile

C13H6ClF3N2 — CID 55078330

IUPAC5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
SMILESN#Cc1cc(Cl)ccc1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H6ClF3N2/c14-8-1-3-10(7(5-8)6-18)19-11-4-2-9(15)12(16)13(11)17/h1-5,19H
InChIKeyQDWKTYXOYQTQEZ-UHFFFAOYSA-N
MW282.65 g/mol
LogP4.37
Rot. Bonds2

About 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile

5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile (PubChem CID 55078330) has the molecular formula C13H6ClF3N2 and a molecular weight of 282.65 g/mol. Its IUPAC name is 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
PubChem CID55078330
Molecular FormulaC13H6ClF3N2
Molecular Weight282.65 g/mol
Exact Mass282.02
IUPAC Name5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
SMILESN#Cc1cc(Cl)ccc1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H6ClF3N2/c14-8-1-3-10(7(5-8)6-18)19-11-4-2-9(15)12(16)13(11)17/h1-5,19H
InChIKeyQDWKTYXOYQTQEZ-UHFFFAOYSA-N
XLogP4.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 54.37
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-amino-2-(2,3,4-trifluoroanilino)benzonitrile
CID 61296352
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107574674
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
2-(4-chloro-2-fluoroanilino)-5-fluorobenzonitrile
CID 63669042
2-(2,4-dichloroanilino)-5-fluorobenzonitrile
CID 63668512
5-chloro-2-(3-chloro-5-fluoroanilino)benzonitrile
CID 107366251
4-chloro-2-(2,3-difluoroanilino)benzonitrile
CID 63093409
5-chloro-2-(4-iodoanilino)benzonitrile
CID 63510924
2-(2,3-difluoroanilino)-5-fluorobenzonitrile
CID 55233913
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile?
The IUPAC name of 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile (CID 55078330) is 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile?
The canonical SMILES for 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile is N#Cc1cc(Cl)ccc1Nc1ccc(F)c(F)c1F.
What is the InChIKey of 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile?
The InChIKey is QDWKTYXOYQTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2/c14-8-1-3-10(7(5-8)6-18)19-11-4-2-9(15)12(16)13(11)17/h1-5,19H.
What are the key properties of 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile?
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile has a molecular weight of 282.65 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile is sourced from PubChem (CID 55078330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).