2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile

C15H13F2N3O — CID 102623842

IUPAC2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile
SMILESN#CCc1cc(Nc2ccccc2OC(F)F)ccc1N
InChIInChI=1S/C15H13F2N3O/c16-15(17)21-14-4-2-1-3-13(14)20-11-5-6-12(19)10(9-11)7-8-18/h1-6,9,15,20H,7,19H2
InChIKeyIJTUUHCZFAOYJK-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.68
Rot. Bonds5

About 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile

2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile (PubChem CID 102623842) has the molecular formula C15H13F2N3O and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile
PubChem CID102623842
Molecular FormulaC15H13F2N3O
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile
SMILESN#CCc1cc(Nc2ccccc2OC(F)F)ccc1N
InChIInChI=1S/C15H13F2N3O/c16-15(17)21-14-4-2-1-3-13(14)20-11-5-6-12(19)10(9-11)7-8-18/h1-6,9,15,20H,7,19H2
InChIKeyIJTUUHCZFAOYJK-UHFFFAOYSA-N
XLogP3.68
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(2-chloroanilino)phenyl]acetonitrile
CID 102623812
3-[2-(difluoromethoxy)anilino]benzonitrile
CID 102815274
2-[2-amino-5-(quinolin-5-ylamino)phenyl]acetonitrile
CID 102623783
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[2-amino-5-(4-bromo-3-methoxyanilino)phenyl]acetonitrile
CID 102624589
2-[2-amino-5-(2-bromo-4-methylanilino)phenyl]acetonitrile
CID 102623764
dichloroplatinum;2-[2-(difluoromethoxy)phenyl]acetonitrile
CID 159199429
2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
CID 106289860
5-bromo-2-[2-(difluoromethoxy)anilino]benzonitrile
CID 114890442
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
CID 118808935
4-amino-3-[2-(difluoromethoxy)anilino]benzamide
CID 63355916

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile (CID 102623842) is 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile is N#CCc1cc(Nc2ccccc2OC(F)F)ccc1N.
What is the InChIKey of 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile?
The InChIKey is IJTUUHCZFAOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O/c16-15(17)21-14-4-2-1-3-13(14)20-11-5-6-12(19)10(9-11)7-8-18/h1-6,9,15,20H,7,19H2.
What are the key properties of 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile?
2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile has a molecular weight of 289.29 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile is sourced from PubChem (CID 102623842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).