[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone

C17H14F3IN2O2 — CID 25027256

IUPAC[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCC1CO
InChIInChI=1S/C17H14F3IN2O2/c18-12-3-2-11(17(25)23-6-5-10(23)8-24)16(15(12)20)22-14-4-1-9(21)7-13(14)19/h1-4,7,10,22,24H,5-6,8H2
InChIKeyWCXUOAHSMZLHHJ-UHFFFAOYSA-N
MW462.21 g/mol
LogP3.66
Rot. Bonds4

About [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone (PubChem CID 25027256) has the molecular formula C17H14F3IN2O2 and a molecular weight of 462.21 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
PubChem CID25027256
Molecular FormulaC17H14F3IN2O2
Molecular Weight462.21 g/mol
Exact Mass462.01
IUPAC Name[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCC1CO
InChIInChI=1S/C17H14F3IN2O2/c18-12-3-2-11(17(25)23-6-5-10(23)8-24)16(15(12)20)22-14-4-1-9(21)7-13(14)19/h1-4,7,10,22,24H,5-6,8H2
InChIKeyWCXUOAHSMZLHHJ-UHFFFAOYSA-N
XLogP3.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.21
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone
CID 67076554
2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
CID 67051593
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 151479405
[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 91538558
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide
CID 57448422
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone
CID 25158478
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide
CID 87589073
[3-(2-aminopropan-2-yl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59469045
5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid
CID 175053069
2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide
CID 118072595
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone
CID 68513262

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone (CID 25027256) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCC1CO.
What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone?
The InChIKey is WCXUOAHSMZLHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3IN2O2/c18-12-3-2-11(17(25)23-6-5-10(23)8-24)16(15(12)20)22-14-4-1-9(21)7-13(14)19/h1-4,7,10,22,24H,5-6,8H2.
What are the key properties of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone?
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone has a molecular weight of 462.21 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 25027256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).