3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile

C13H6BrCl2FN2 — CID 107790852

IUPAC3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C13H6BrCl2FN2/c14-10-1-2-11(13(16)12(10)15)19-9-4-7(6-18)3-8(17)5-9/h1-5,19H
InChIKeyCBRMKLRMLRRVTR-UHFFFAOYSA-N
MW360.01 g/mol
LogP5.51
Rot. Bonds2

About 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile

3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile (PubChem CID 107790852) has the molecular formula C13H6BrCl2FN2 and a molecular weight of 360.01 g/mol. Its IUPAC name is 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
PubChem CID107790852
Molecular FormulaC13H6BrCl2FN2
Molecular Weight360.01 g/mol
Exact Mass357.91
IUPAC Name3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C13H6BrCl2FN2/c14-10-1-2-11(13(16)12(10)15)19-9-4-7(6-18)3-8(17)5-9/h1-5,19H
InChIKeyCBRMKLRMLRRVTR-UHFFFAOYSA-N
XLogP5.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.01
LogP ≤ 55.51
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

3-(4-chloroanilino)-5-fluorobenzonitrile
CID 102815066
3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
CID 107790842
3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
CID 102816232
3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
3-(4-chloro-2-methoxy-5-methylanilino)-5-fluorobenzonitrile
CID 102814882
4-(2-bromo-4-fluoroanilino)benzonitrile
CID 28939526
3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
CID 102815246
3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile
CID 102814926
5-chloro-2-(3-chloro-5-fluoroanilino)benzonitrile
CID 107366251
4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
CID 63510761
3-fluoro-5-(isoquinolin-8-ylamino)benzonitrile
CID 102816923

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile?
The IUPAC name of 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile (CID 107790852) is 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile is N#Cc1cc(F)cc(Nc2ccc(Br)c(Cl)c2Cl)c1.
What is the InChIKey of 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile?
The InChIKey is CBRMKLRMLRRVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl2FN2/c14-10-1-2-11(13(16)12(10)15)19-9-4-7(6-18)3-8(17)5-9/h1-5,19H.
What are the key properties of 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile?
3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile has a molecular weight of 360.01 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 107790852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).