3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile

C14H9BrF2N2 — CID 102817083

IUPAC3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile
SMILESCc1ccc(F)c(Nc2cc(Br)cc(C#N)c2)c1F
InChIInChI=1S/C14H9BrF2N2/c1-8-2-3-12(16)14(13(8)17)19-11-5-9(7-18)4-10(15)6-11/h2-6,19H,1H3
InChIKeyTYNPPXHPRBLCLD-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.65
Rot. Bonds2

About 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile

3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile (PubChem CID 102817083) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile
PubChem CID102817083
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile
SMILESCc1ccc(F)c(Nc2cc(Br)cc(C#N)c2)c1F
InChIInChI=1S/C14H9BrF2N2/c1-8-2-3-12(16)14(13(8)17)19-11-5-9(7-18)4-10(15)6-11/h2-6,19H,1H3
InChIKeyTYNPPXHPRBLCLD-UHFFFAOYSA-N
XLogP4.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
CID 102815098
3-bromo-5-(5-chloro-2-methylanilino)benzonitrile
CID 102815186
4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile
CID 107574588
4-(2,6-difluoro-3-methylanilino)pyridine-2-carbonitrile
CID 82818029
3-bromo-5-(3-chloro-2-fluoroanilino)benzonitrile
CID 102815246
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbonitrile
CID 82818919
4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile
CID 81283533
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
CID 102817475
3-bromo-5-(4-propylanilino)benzonitrile
CID 102815352
4-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82816183
5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile
CID 82815807

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile (CID 102817083) is 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile is Cc1ccc(F)c(Nc2cc(Br)cc(C#N)c2)c1F.
What is the InChIKey of 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile?
The InChIKey is TYNPPXHPRBLCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c1-8-2-3-12(16)14(13(8)17)19-11-5-9(7-18)4-10(15)6-11/h2-6,19H,1H3.
What are the key properties of 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile?
3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,6-difluoro-3-methylanilino)benzonitrile is sourced from PubChem (CID 102817083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).