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

C14H11F2N3 — CID 82815807

IUPAC5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile
SMILESCc1ccc(F)c(Nc2ccc(N)cc2C#N)c1F
InChIInChI=1S/C14H11F2N3/c1-8-2-4-11(15)14(13(8)16)19-12-5-3-10(18)6-9(12)7-17/h2-6,19H,18H2,1H3
InChIKeyBTHGUBHFDCISPH-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.47
Rot. Bonds2

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

5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile (PubChem CID 82815807) has the molecular formula C14H11F2N3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile
PubChem CID82815807
Molecular FormulaC14H11F2N3
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile
SMILESCc1ccc(F)c(Nc2ccc(N)cc2C#N)c1F
InChIInChI=1S/C14H11F2N3/c1-8-2-4-11(15)14(13(8)16)19-12-5-3-10(18)6-9(12)7-17/h2-6,19H,18H2,1H3
InChIKeyBTHGUBHFDCISPH-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

2-chloro-1-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82815883
5-amino-2-(2,3,4-trifluoroanilino)benzonitrile
CID 61296352
2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
CID 82014840
4-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82816183
5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile
CID 107927707
5-chloro-2-(3-fluoro-4-methylanilino)benzonitrile
CID 63512248
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
CID 64914595
5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 104722313
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644805
4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 62590138
2-(4-aminoanilino)-5-fluorobenzonitrile
CID 63672563

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile?
The IUPAC name of 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile (CID 82815807) is 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile.
What is the SMILES notation for 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile?
The canonical SMILES for 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile is Cc1ccc(F)c(Nc2ccc(N)cc2C#N)c1F.
What is the InChIKey of 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile?
The InChIKey is BTHGUBHFDCISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3/c1-8-2-4-11(15)14(13(8)16)19-12-5-3-10(18)6-9(12)7-17/h2-6,19H,18H2,1H3.
What are the key properties of 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile?
5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile 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 5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile is sourced from PubChem (CID 82815807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).