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

C16H12F3IN2O2 — CID 122251000

IUPAC(3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1cccc(I)c1)N1CC(Oc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C16H12F3IN2O2/c17-16(18,19)13-5-2-6-21-14(13)24-12-8-22(9-12)15(23)10-3-1-4-11(20)7-10/h1-7,12H,8-9H2
InChIKeyRFJPCXGNFSBSFP-UHFFFAOYSA-N
MW448.18 g/mol
LogP3.61
Rot. Bonds3

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

(3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122251000) has the molecular formula C16H12F3IN2O2 and a molecular weight of 448.18 g/mol. Its IUPAC name is (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122251000
Molecular FormulaC16H12F3IN2O2
Molecular Weight448.18 g/mol
Exact Mass447.99
IUPAC Name(3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1cccc(I)c1)N1CC(Oc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C16H12F3IN2O2/c17-16(18,19)13-5-2-6-21-14(13)24-12-8-22(9-12)15(23)10-3-1-4-11(20)7-10/h1-7,12H,8-9H2
InChIKeyRFJPCXGNFSBSFP-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

(3,4-dimethylphenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250793
(4-chlorophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250815
3-chloro-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122250784
cyclopentyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250770
3-methyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]but-2-en-1-one
CID 122250982
(5-methyl-1,2-oxazol-4-yl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251033
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250960
2-propyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]pentan-1-one
CID 122250768
3-chloro-2,2-dimethyl-1-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122250787
1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250775
(2-ethylsulfanylphenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250908
N-[2-oxo-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]acetamide
CID 122250991

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122251000) is (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is O=C(c1cccc(I)c1)N1CC(Oc2ncccc2C(F)(F)F)C1.
What is the InChIKey of (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is RFJPCXGNFSBSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3IN2O2/c17-16(18,19)13-5-2-6-21-14(13)24-12-8-22(9-12)15(23)10-3-1-4-11(20)7-10/h1-7,12H,8-9H2.
What are the key properties of (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
(3-iodophenyl)-[3-[[3-(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 (3-iodophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122251000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).