2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile

C16H15F2N3 — CID 102624259

IUPAC2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCCc2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C16H15F2N3/c17-13-7-11(8-14(18)10-13)4-6-21-15-1-2-16(20)12(9-15)3-5-19/h1-2,7-10,21H,3-4,6,20H2
InChIKeyGSGRHKSIVGHTNS-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.27
Rot. Bonds5

About 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile

2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile (PubChem CID 102624259) has the molecular formula C16H15F2N3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
PubChem CID102624259
Molecular FormulaC16H15F2N3
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCCc2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C16H15F2N3/c17-13-7-11(8-14(18)10-13)4-6-21-15-1-2-16(20)12(9-15)3-5-19/h1-2,7-10,21H,3-4,6,20H2
InChIKeyGSGRHKSIVGHTNS-UHFFFAOYSA-N
XLogP3.27
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.27
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-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
CID 102624530
2-[2-amino-5-[2-(cyclopenten-1-yl)ethylamino]phenyl]acetonitrile
CID 114152749
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile
CID 114183089
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
CID 106289860
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile (CID 102624259) is 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile is N#CCc1cc(NCCc2cc(F)cc(F)c2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile?
The InChIKey is GSGRHKSIVGHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3/c17-13-7-11(8-14(18)10-13)4-6-21-15-1-2-16(20)12(9-15)3-5-19/h1-2,7-10,21H,3-4,6,20H2.
What are the key properties of 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile?
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile has a molecular weight of 287.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile is sourced from PubChem (CID 102624259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).