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

C12H11F3N2O3 — CID 166747193

IUPAC3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(OC2CNC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N2O.C2HF3O2/c11-5-8-2-1-3-9(4-8)13-10-6-12-7-10;3-2(4,5)1(6)7/h1-4,10,12H,6-7H2;(H,6,7)
InChIKeyHCIWPLCJEFKUMZ-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.54
Rot. Bonds2

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

3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 166747193) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID166747193
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(OC2CNC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N2O.C2HF3O2/c11-5-8-2-1-3-9(4-8)13-10-6-12-7-10;3-2(4,5)1(6)7/h1-4,10,12H,6-7H2;(H,6,7)
InChIKeyHCIWPLCJEFKUMZ-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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Related Compounds

2,2,2-trifluoroacetic acid;3-[3-(trifluoromethyl)phenoxy]azetidine
CID 130472690
3-piperidin-3-yloxybenzonitrile
CID 22309128
2-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 166758461
3-(4-hydroxypyrrolidin-3-yl)oxybenzonitrile
CID 63705014
3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 129278036
3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
CID 129380390
3-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052718
3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid
CID 66597404
N-[3-(azetidin-3-yloxy)phenyl]acetamide
CID 53410782
4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid
CID 155212978
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
2-[3-(3-cyanophenoxy)azetidin-3-yl]acetic acid
CID 107140720

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid (CID 166747193) is 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(OC2CNC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is HCIWPLCJEFKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C2HF3O2/c11-5-8-2-1-3-9(4-8)13-10-6-12-7-10;3-2(4,5)1(6)7/h1-4,10,12H,6-7H2;(H,6,7).
What are the key properties of 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid?
3-(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 3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166747193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).