2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile

C14H11F2N3 — CID 115507173

IUPAC2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
SMILESCN(c1ccccc1C#N)c1cc(F)cc(F)c1N
InChIInChI=1S/C14H11F2N3/c1-19(12-5-3-2-4-9(12)8-17)13-7-10(15)6-11(16)14(13)18/h2-7H,18H2,1H3
InChIKeyRCLXSEYJWJURBB-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.19
Rot. Bonds2

About 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile

2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile (PubChem CID 115507173) has the molecular formula C14H11F2N3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile.

Molecular Properties

Compound Name2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
PubChem CID115507173
Molecular FormulaC14H11F2N3
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
SMILESCN(c1ccccc1C#N)c1cc(F)cc(F)c1N
InChIInChI=1S/C14H11F2N3/c1-19(12-5-3-2-4-9(12)8-17)13-7-10(15)6-11(16)14(13)18/h2-7H,18H2,1H3
InChIKeyRCLXSEYJWJURBB-UHFFFAOYSA-N
XLogP3.19
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(2-fluoro-N-methylanilino)benzene-1,4-dicarbonitrile
CID 21058556
2-(2-amino-3-chloro-N-methylanilino)benzonitrile
CID 104834743
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
2-amino-3-(2-cyano-N-methylanilino)benzamide
CID 115546642
2-[(6-fluorodibenzothiophen-4-yl)-methylamino]benzonitrile
CID 134528028
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346
2-(4-amino-3,5-difluorophenyl)benzonitrile
CID 146569239
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852633
2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile
CID 115469458
2-[(6-amino-2-ethylpyrimidin-4-yl)-methylamino]benzonitrile
CID 80941607
4-bromo-N-(2-cyanophenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107650335

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile?
The IUPAC name of 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile (CID 115507173) is 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile.
What is the SMILES notation for 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile?
The canonical SMILES for 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile is CN(c1ccccc1C#N)c1cc(F)cc(F)c1N.
What is the InChIKey of 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile?
The InChIKey is RCLXSEYJWJURBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3/c1-19(12-5-3-2-4-9(12)8-17)13-7-10(15)6-11(16)14(13)18/h2-7H,18H2,1H3.
What are the key properties of 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile?
2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile is sourced from PubChem (CID 115507173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).