[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone

C14H11F4NO4 — CID 166244589

IUPAC[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)N1CC(O)(CO)C1
InChIInChI=1S/C14H11F4NO4/c1-5-6(13(21)19-2-14(22,3-19)4-20)7-8(15)9(16)10(17)11(18)12(7)23-5/h20,22H,2-4H2,1H3
InChIKeySFFPUCQXEJEZEE-UHFFFAOYSA-N
MW333.24 g/mol
LogP1.48
Rot. Bonds2

About [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone

[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone (PubChem CID 166244589) has the molecular formula C14H11F4NO4 and a molecular weight of 333.24 g/mol. Its IUPAC name is [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone
PubChem CID166244589
Molecular FormulaC14H11F4NO4
Molecular Weight333.24 g/mol
Exact Mass333.06
IUPAC Name[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)N1CC(O)(CO)C1
InChIInChI=1S/C14H11F4NO4/c1-5-6(13(21)19-2-14(22,3-19)4-20)7-8(15)9(16)10(17)11(18)12(7)23-5/h20,22H,2-4H2,1H3
InChIKeySFFPUCQXEJEZEE-UHFFFAOYSA-N
XLogP1.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrafluoro-N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2-methyl-1-benzofuran-3-carboxamide
CID 97222387
ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate
CID 660935
[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-(3,4,7-trimethyl-1-benzofuran-2-yl)methanone
CID 122151857
(2,6-difluoro-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 82816459
[5-(diethylaminomethyl)-2-methylfuran-3-yl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910464
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 124989028
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 127248010
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 107215661
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 95722292
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 125004519
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815485
(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylmethanone
CID 2169089

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone?
The IUPAC name of [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone (CID 166244589) is [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone is Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)N1CC(O)(CO)C1.
What is the InChIKey of [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone?
The InChIKey is SFFPUCQXEJEZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO4/c1-5-6(13(21)19-2-14(22,3-19)4-20)7-8(15)9(16)10(17)11(18)12(7)23-5/h20,22H,2-4H2,1H3.
What are the key properties of [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone?
[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone has a molecular weight of 333.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 166244589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).