3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile

C13H8F3N3O — CID 61388483

IUPAC3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ncccc2C(F)(F)F)c(N)c1
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)9-2-1-5-19-12(9)20-11-4-3-8(7-17)6-10(11)18/h1-6H,18H2
InChIKeyKPFGQQCXZAEEPX-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.35
Rot. Bonds2

About 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile

3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile (PubChem CID 61388483) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
PubChem CID61388483
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ncccc2C(F)(F)F)c(N)c1
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)9-2-1-5-19-12(9)20-11-4-3-8(7-17)6-10(11)18/h1-6H,18H2
InChIKeyKPFGQQCXZAEEPX-UHFFFAOYSA-N
XLogP3.35
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile (CID 61388483) is 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile is N#Cc1ccc(Oc2ncccc2C(F)(F)F)c(N)c1.
What is the InChIKey of 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The InChIKey is KPFGQQCXZAEEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-13(15,16)9-2-1-5-19-12(9)20-11-4-3-8(7-17)6-10(11)18/h1-6H,18H2.
What are the key properties of 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile has a molecular weight of 279.22 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 61388483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).