3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile

C17H12F3N3O2 — CID 122251461

IUPAC3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)c1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)13-4-5-22-15(7-13)25-14-9-23(10-14)16(24)12-3-1-2-11(6-12)8-21/h1-7,14H,9-10H2
InChIKeyQYJVUSMOZONQKN-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile

3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile (PubChem CID 122251461) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile
PubChem CID122251461
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)c1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)13-4-5-22-15(7-13)25-14-9-23(10-14)16(24)12-3-1-2-11(6-12)8-21/h1-7,14H,9-10H2
InChIKeyQYJVUSMOZONQKN-UHFFFAOYSA-N
XLogP2.88
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile (CID 122251461) is 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)c1.
What is the InChIKey of 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile?
The InChIKey is QYJVUSMOZONQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)13-4-5-22-15(7-13)25-14-9-23(10-14)16(24)12-3-1-2-11(6-12)8-21/h1-7,14H,9-10H2.
What are the key properties of 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile?
3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile has a molecular weight of 347.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122251461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).