2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid

C12H11F3N2O3 — CID 166758461

IUPAC2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccccc1OC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N2O.C2HF3O2/c11-5-8-3-1-2-4-10(8)13-9-6-12-7-9;3-2(4,5)1(6)7/h1-4,9,12H,6-7H2;(H,6,7)
InChIKeyDYSXZMNOYRUWBS-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.54
Rot. Bonds2

About 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid

2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 166758461) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID166758461
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccccc1OC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N2O.C2HF3O2/c11-5-8-3-1-2-4-10(8)13-9-6-12-7-9;3-2(4,5)1(6)7/h1-4,9,12H,6-7H2;(H,6,7)
InChIKeyDYSXZMNOYRUWBS-UHFFFAOYSA-N
XLogP1.54
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid (CID 166758461) is 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccccc1OC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is DYSXZMNOYRUWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C2HF3O2/c11-5-8-3-1-2-4-10(8)13-9-6-12-7-9;3-2(4,5)1(6)7/h1-4,9,12H,6-7H2;(H,6,7).
What are the key properties of 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid?
2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 288.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166758461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).