[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

C18H15F3INO2 — CID 58222272

IUPAC[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCC1(O)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C18H15F3INO2/c1-18(25)8-23(9-18)17(24)12-4-5-14(19)16(21)13(12)6-10-2-3-11(22)7-15(10)20/h2-5,7,25H,6,8-9H2,1H3
InChIKeyMTPDMYAAYVFOJS-UHFFFAOYSA-N
MW461.22 g/mol
LogP3.51
Rot. Bonds3

About [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 58222272) has the molecular formula C18H15F3INO2 and a molecular weight of 461.22 g/mol. Its IUPAC name is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
PubChem CID58222272
Molecular FormulaC18H15F3INO2
Molecular Weight461.22 g/mol
Exact Mass461.01
IUPAC Name[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCC1(O)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C18H15F3INO2/c1-18(25)8-23(9-18)17(24)12-4-5-14(19)16(21)13(12)6-10-2-3-11(22)7-15(10)20/h2-5,7,25H,6,8-9H2,1H3
InChIKeyMTPDMYAAYVFOJS-UHFFFAOYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58483538
(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58483541
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone
CID 159680846
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[2-methyl-1-(propan-2-ylamino)propan-2-yl]azetidin-1-yl]methanone
CID 58483562
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone
CID 58222300
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone
CID 58222142
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 58222307
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 58222294
[3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222195
2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde
CID 58222284
[3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222193
tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate
CID 58222158

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 58222272) is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.
What is the SMILES notation for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The canonical SMILES for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is CC1(O)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1.
What is the InChIKey of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The InChIKey is MTPDMYAAYVFOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3INO2/c1-18(25)8-23(9-18)17(24)12-4-5-14(19)16(21)13(12)6-10-2-3-11(22)7-15(10)20/h2-5,7,25H,6,8-9H2,1H3.
What are the key properties of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 461.22 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 58222272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).