3-amino-4-(2,6-difluoroanilino)benzonitrile

C13H9F2N3 — CID 43518142

IUPAC3-amino-4-(2,6-difluoroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2c(F)cccc2F)c(N)c1
InChIInChI=1S/C13H9F2N3/c14-9-2-1-3-10(15)13(9)18-12-5-4-8(7-16)6-11(12)17/h1-6,18H,17H2
InChIKeyWWDKNVASQPJRNT-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.16
Rot. Bonds2

About 3-amino-4-(2,6-difluoroanilino)benzonitrile

3-amino-4-(2,6-difluoroanilino)benzonitrile (PubChem CID 43518142) has the molecular formula C13H9F2N3 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-amino-4-(2,6-difluoroanilino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2,6-difluoroanilino)benzonitrile
PubChem CID43518142
Molecular FormulaC13H9F2N3
Molecular Weight245.23 g/mol
Exact Mass245.08
IUPAC Name3-amino-4-(2,6-difluoroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2c(F)cccc2F)c(N)c1
InChIInChI=1S/C13H9F2N3/c14-9-2-1-3-10(15)13(9)18-12-5-4-8(7-16)6-11(12)17/h1-6,18H,17H2
InChIKeyWWDKNVASQPJRNT-UHFFFAOYSA-N
XLogP3.16
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.16
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-amino-4-(2,3,5,6-tetramethylanilino)benzonitrile
CID 115127368
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103584481
4-(2-amino-6-fluoroanilino)benzonitrile
CID 112740450
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
CID 43518077
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,6-difluoroanilino)benzonitrile?
The IUPAC name of 3-amino-4-(2,6-difluoroanilino)benzonitrile (CID 43518142) is 3-amino-4-(2,6-difluoroanilino)benzonitrile.
What is the SMILES notation for 3-amino-4-(2,6-difluoroanilino)benzonitrile?
The canonical SMILES for 3-amino-4-(2,6-difluoroanilino)benzonitrile is N#Cc1ccc(Nc2c(F)cccc2F)c(N)c1.
What is the InChIKey of 3-amino-4-(2,6-difluoroanilino)benzonitrile?
The InChIKey is WWDKNVASQPJRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3/c14-9-2-1-3-10(15)13(9)18-12-5-4-8(7-16)6-11(12)17/h1-6,18H,17H2.
What are the key properties of 3-amino-4-(2,6-difluoroanilino)benzonitrile?
3-amino-4-(2,6-difluoroanilino)benzonitrile has a molecular weight of 245.23 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,6-difluoroanilino)benzonitrile is sourced from PubChem (CID 43518142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).