3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile

C13H7BrClFN2 — CID 102815246

IUPAC3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
SMILESN#Cc1cc(Br)cc(Nc2cccc(Cl)c2F)c1
InChIInChI=1S/C13H7BrClFN2/c14-9-4-8(7-17)5-10(6-9)18-12-3-1-2-11(15)13(12)16/h1-6,18H
InChIKeyUVVOMPLIMKBCQV-UHFFFAOYSA-N
MW325.57 g/mol
LogP4.86
Rot. Bonds2

About 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile

3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile (PubChem CID 102815246) has the molecular formula C13H7BrClFN2 and a molecular weight of 325.57 g/mol. Its IUPAC name is 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
PubChem CID102815246
Molecular FormulaC13H7BrClFN2
Molecular Weight325.57 g/mol
Exact Mass323.95
IUPAC Name3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
SMILESN#Cc1cc(Br)cc(Nc2cccc(Cl)c2F)c1
InChIInChI=1S/C13H7BrClFN2/c14-9-4-8(7-17)5-10(6-9)18-12-3-1-2-11(15)13(12)16/h1-6,18H
InChIKeyUVVOMPLIMKBCQV-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

4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
CID 114901396
3-bromo-5-(5-chloro-2-methylanilino)benzonitrile
CID 102815186
3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile
CID 102817083
3-bromo-5-(2-propylanilino)benzonitrile
CID 102815771
3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
CID 102815098
3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
CID 107790852
3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
CID 102816999
2-(3-chloro-2-fluoroanilino)-4-methylbenzonitrile
CID 63510091
2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile
CID 104778816
4-(2,3-difluoroanilino)benzonitrile
CID 61076836
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile
CID 62684354

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile (CID 102815246) is 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile is N#Cc1cc(Br)cc(Nc2cccc(Cl)c2F)c1.
What is the InChIKey of 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile?
The InChIKey is UVVOMPLIMKBCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2/c14-9-4-8(7-17)5-10(6-9)18-12-3-1-2-11(15)13(12)16/h1-6,18H.
What are the key properties of 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile?
3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile 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 3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile is sourced from PubChem (CID 102815246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).