2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile

C14H11F2N3 — CID 107802725

IUPAC2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile
SMILESCc1cccc(Nc2c(N)ccc(F)c2F)c1C#N
InChIInChI=1S/C14H11F2N3/c1-8-3-2-4-12(9(8)7-17)19-14-11(18)6-5-10(15)13(14)16/h2-6,19H,18H2,1H3
InChIKeyDSSFNGIUYZRZSR-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.47
Rot. Bonds2

About 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile

2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile (PubChem CID 107802725) has the molecular formula C14H11F2N3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile
PubChem CID107802725
Molecular FormulaC14H11F2N3
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile
SMILESCc1cccc(Nc2c(N)ccc(F)c2F)c1C#N
InChIInChI=1S/C14H11F2N3/c1-8-3-2-4-12(9(8)7-17)19-14-11(18)6-5-10(15)13(14)16/h2-6,19H,18H2,1H3
InChIKeyDSSFNGIUYZRZSR-UHFFFAOYSA-N
XLogP3.47
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-N-(2-propan-2-ylphenyl)benzene-1,2-diamine
CID 55086406
2-amino-6-methylbenzonitrile;ethane
CID 164904428
2-(3-amino-4-cyanoanilino)-6-methylbenzonitrile
CID 107802648
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
2-(2-amino-6-methylanilino)benzonitrile
CID 113333675
2-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107802105
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107800146
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 59386306
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-amino-3-(2-cyano-3-methylanilino)benzoic acid
CID 107800519

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile?
The IUPAC name of 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile (CID 107802725) is 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile.
What is the SMILES notation for 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile?
The canonical SMILES for 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile is Cc1cccc(Nc2c(N)ccc(F)c2F)c1C#N.
What is the InChIKey of 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile?
The InChIKey is DSSFNGIUYZRZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3/c1-8-3-2-4-12(9(8)7-17)19-14-11(18)6-5-10(15)13(14)16/h2-6,19H,18H2,1H3.
What are the key properties of 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile?
2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile has a molecular weight of 259.26 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2,3-difluoroanilino)-6-methylbenzonitrile is sourced from PubChem (CID 107802725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).