2-[4-amino-2-(difluoromethyl)anilino]benzonitrile

C14H11F2N3 — CID 55231381

IUPAC2-[4-amino-2-(difluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C14H11F2N3/c15-14(16)11-7-10(18)5-6-13(11)19-12-4-2-1-3-9(12)8-17/h1-7,14,19H,18H2
InChIKeyQIRYBZKPJVWJJE-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.82
Rot. Bonds3

About 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile

2-[4-amino-2-(difluoromethyl)anilino]benzonitrile (PubChem CID 55231381) has the molecular formula C14H11F2N3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name2-[4-amino-2-(difluoromethyl)anilino]benzonitrile
PubChem CID55231381
Molecular FormulaC14H11F2N3
Molecular Weight259.26 g/mol
Exact Mass259.09
IUPAC Name2-[4-amino-2-(difluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccc(N)cc1C(F)F
InChIInChI=1S/C14H11F2N3/c15-14(16)11-7-10(18)5-6-13(11)19-12-4-2-1-3-9(12)8-17/h1-7,14,19H,18H2
InChIKeyQIRYBZKPJVWJJE-UHFFFAOYSA-N
XLogP3.82
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.82
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-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile
CID 63734977
2-(difluoromethyl)-1-N-(2-propylphenyl)benzene-1,4-diamine
CID 63734623
2-(difluoromethyl)-1-N-(2,6-difluorophenyl)benzene-1,4-diamine
CID 63748294
1-N-(2,6-dichlorophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 65469470
1-N-(2,6-dibromophenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107596454
2-(difluoromethyl)-1-N-(2,4-dimethylphenyl)benzene-1,4-diamine
CID 55231380
2-(difluoromethyl)benzonitrile
CID 57421356
2-(2-amino-5-chloroanilino)benzonitrile
CID 113315594
5-amino-2-(2,3,4-trifluoroanilino)benzonitrile
CID 61296352
2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile
CID 66110305
2-(2-amino-4-nitroanilino)benzonitrile
CID 62506951
2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 63749720

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile?
The IUPAC name of 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile (CID 55231381) is 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile?
The canonical SMILES for 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile is N#Cc1ccccc1Nc1ccc(N)cc1C(F)F.
What is the InChIKey of 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile?
The InChIKey is QIRYBZKPJVWJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3/c15-14(16)11-7-10(18)5-6-13(11)19-12-4-2-1-3-9(12)8-17/h1-7,14,19H,18H2.
What are the key properties of 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile?
2-[4-amino-2-(difluoromethyl)anilino]benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(difluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 55231381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).