2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde

C19H15F3INO2 — CID 58222284

IUPAC2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde
SMILESO=CCC1CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C19H15F3INO2/c20-16-4-3-14(19(26)24-9-11(10-24)5-6-25)15(18(16)22)7-12-1-2-13(23)8-17(12)21/h1-4,6,8,11H,5,7,9-10H2
InChIKeyXNEWRCYMQSMIIC-UHFFFAOYSA-N
MW473.23 g/mol
LogP3.96
Rot. Bonds5

About 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde

2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde (PubChem CID 58222284) has the molecular formula C19H15F3INO2 and a molecular weight of 473.23 g/mol. Its IUPAC name is 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde
PubChem CID58222284
Molecular FormulaC19H15F3INO2
Molecular Weight473.23 g/mol
Exact Mass473.01
IUPAC Name2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde
SMILESO=CCC1CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C19H15F3INO2/c20-16-4-3-14(19(26)24-9-11(10-24)5-6-25)15(18(16)22)7-12-1-2-13(23)8-17(12)21/h1-4,6,8,11H,5,7,9-10H2
InChIKeyXNEWRCYMQSMIIC-UHFFFAOYSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.23
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-cyclopropylethyl)azetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222195
tert-butyl 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetate
CID 58222158
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 58222272
1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide
CID 58222305
[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-(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-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-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone
CID 58222300
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 58222294
[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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde (CID 58222284) is 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde is O=CCC1CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1.
What is the InChIKey of 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde?
The InChIKey is XNEWRCYMQSMIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3INO2/c20-16-4-3-14(19(26)24-9-11(10-24)5-6-25)15(18(16)22)7-12-1-2-13(23)8-17(12)21/h1-4,6,8,11H,5,7,9-10H2.
What are the key properties of 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde?
2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde has a molecular weight of 473.23 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]azetidin-3-yl]acetaldehyde is sourced from PubChem (CID 58222284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).