2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile

C13H7BrClFN2 — CID 104778816

IUPAC2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H7BrClFN2/c14-10-6-8(4-5-12(10)16)18-13-3-1-2-11(15)9(13)7-17/h1-6,18H
InChIKeyASYVPEKJCFIWJB-UHFFFAOYSA-N
MW325.57 g/mol
LogP4.86
Rot. Bonds2

About 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile

2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile (PubChem CID 104778816) has the molecular formula C13H7BrClFN2 and a molecular weight of 325.57 g/mol. Its IUPAC name is 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile
PubChem CID104778816
Molecular FormulaC13H7BrClFN2
Molecular Weight325.57 g/mol
Exact Mass323.95
IUPAC Name2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H7BrClFN2/c14-10-6-8(4-5-12(10)16)18-13-3-1-2-11(15)9(13)7-17/h1-6,18H
InChIKeyASYVPEKJCFIWJB-UHFFFAOYSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
CID 114262114
2-(3-chloro-4-fluoroanilino)-6-fluorobenzonitrile
CID 78911086
2-(3-chloro-4-cyanoanilino)-6-fluorobenzonitrile
CID 62946987
2-chloro-6-(4-iodoanilino)benzonitrile
CID 55195945
2-chloro-6-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511488
2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile
CID 107635100
2-(2-bromo-3-chloroanilino)-6-fluorobenzonitrile
CID 103479550
2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
CID 104723788
2-chloro-6-(2,6-dichloroanilino)benzonitrile
CID 65468244
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414163
2-(2-bromo-5-chloro-4-methylanilino)-6-fluorobenzonitrile
CID 104723792
2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile
CID 107620387

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile?
The IUPAC name of 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile (CID 104778816) is 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile?
The canonical SMILES for 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1Nc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile?
The InChIKey is ASYVPEKJCFIWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2/c14-10-6-8(4-5-12(10)16)18-13-3-1-2-11(15)9(13)7-17/h1-6,18H.
What are the key properties of 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile?
2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile has a molecular weight of 325.57 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile is sourced from PubChem (CID 104778816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).