5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile

C9H8F3N3 — CID 61295779

IUPAC5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
SMILESN#Cc1cc(N)ccc1NCC(F)(F)F
InChIInChI=1S/C9H8F3N3/c10-9(11,12)5-15-8-2-1-7(14)3-6(8)4-13/h1-3,15H,5,14H2
InChIKeyMEARPOHTQYDYES-UHFFFAOYSA-N
MW215.18 g/mol
LogP2.11
Rot. Bonds2

About 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile

5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile (PubChem CID 61295779) has the molecular formula C9H8F3N3 and a molecular weight of 215.18 g/mol. Its IUPAC name is 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
PubChem CID61295779
Molecular FormulaC9H8F3N3
Molecular Weight215.18 g/mol
Exact Mass215.07
IUPAC Name5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
SMILESN#Cc1cc(N)ccc1NCC(F)(F)F
InChIInChI=1S/C9H8F3N3/c10-9(11,12)5-15-8-2-1-7(14)3-6(8)4-13/h1-3,15H,5,14H2
InChIKeyMEARPOHTQYDYES-UHFFFAOYSA-N
XLogP2.11
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 52.11
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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile?
The IUPAC name of 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile (CID 61295779) is 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile.
What is the SMILES notation for 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile?
The canonical SMILES for 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile is N#Cc1cc(N)ccc1NCC(F)(F)F.
What is the InChIKey of 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile?
The InChIKey is MEARPOHTQYDYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3/c10-9(11,12)5-15-8-2-1-7(14)3-6(8)4-13/h1-3,15H,5,14H2.
What are the key properties of 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile?
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile has a molecular weight of 215.18 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile is sourced from PubChem (CID 61295779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).