(2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

C16H12F3IN2O2 — CID 122251330

IUPAC(2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1ccccc1I)N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C16H12F3IN2O2/c17-16(18,19)10-5-6-21-14(7-10)24-11-8-22(9-11)15(23)12-3-1-2-4-13(12)20/h1-7,11H,8-9H2
InChIKeyHJRWVWUXCICWKX-UHFFFAOYSA-N
MW448.18 g/mol
LogP3.61
Rot. Bonds3

About (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

(2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122251330) has the molecular formula C16H12F3IN2O2 and a molecular weight of 448.18 g/mol. Its IUPAC name is (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122251330
Molecular FormulaC16H12F3IN2O2
Molecular Weight448.18 g/mol
Exact Mass447.99
IUPAC Name(2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1ccccc1I)N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C16H12F3IN2O2/c17-16(18,19)10-5-6-21-14(7-10)24-11-8-22(9-11)15(23)12-3-1-2-4-13(12)20/h1-7,11H,8-9H2
InChIKeyHJRWVWUXCICWKX-UHFFFAOYSA-N
XLogP3.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251550
(3,5-dimethylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251303
phenyl-[2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]phenyl]methanone
CID 91625422
3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]benzonitrile
CID 122251461
(2,4-dimethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251313
[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251486
(1-methyltriazol-4-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251475
(2-phenyltriazol-4-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251211
[4-(dimethylamino)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251458
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
(3-pyridin-2-yloxyazetidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 122247141
(3,4-diethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251318

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122251330) is (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is O=C(c1ccccc1I)N1CC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is HJRWVWUXCICWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3IN2O2/c17-16(18,19)10-5-6-21-14(7-10)24-11-8-22(9-11)15(23)12-3-1-2-4-13(12)20/h1-7,11H,8-9H2.
What are the key properties of (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
(2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 448.18 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122251330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).