2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde

C15H13F3N2O3 — CID 175901418

IUPAC2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C(=O)N1CC(C(=O)N2CC(F)(F)C2)C1
InChIInChI=1S/C15H13F3N2O3/c16-11-2-1-9(6-21)12(3-11)14(23)19-4-10(5-19)13(22)20-7-15(17,18)8-20/h1-3,6,10H,4-5,7-8H2
InChIKeyJGYFIIRHRIGNRD-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.19
Rot. Bonds3

About 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde

2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde (PubChem CID 175901418) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde
PubChem CID175901418
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1C(=O)N1CC(C(=O)N2CC(F)(F)C2)C1
InChIInChI=1S/C15H13F3N2O3/c16-11-2-1-9(6-21)12(3-11)14(23)19-4-10(5-19)13(22)20-7-15(17,18)8-20/h1-3,6,10H,4-5,7-8H2
InChIKeyJGYFIIRHRIGNRD-UHFFFAOYSA-N
XLogP1.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-hydroxybenzoyl)azetidine-3-carboxylic acid
CID 115298536
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
(3,5-dimethylpiperidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816432
6-chloro-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-1H-pyridin-2-one
CID 176972275
(3,4-dimethylpyrrolidin-1-yl)-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 79181457
(5-fluoro-2-hydroxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 115299319
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79404118
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
(2-amino-5-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776111
cyclobutyl-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110803736
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 114781415

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde?
The IUPAC name of 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde (CID 175901418) is 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde is O=Cc1ccc(F)cc1C(=O)N1CC(C(=O)N2CC(F)(F)C2)C1.
What is the InChIKey of 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde?
The InChIKey is JGYFIIRHRIGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c16-11-2-1-9(6-21)12(3-11)14(23)19-4-10(5-19)13(22)20-7-15(17,18)8-20/h1-3,6,10H,4-5,7-8H2.
What are the key properties of 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde?
2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde has a molecular weight of 326.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde is sourced from PubChem (CID 175901418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).