1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

C18H23BF3NO3 — CID 139033703

IUPAC1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3CCC(F)(F)C3)cc2F)OC1(C)C
InChIInChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)13-6-5-12(9-14(13)20)10-15(24)23-8-7-18(21,22)11-23/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyDKIWMZCYRUDZIP-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.54
Rot. Bonds3

About 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 139033703) has the molecular formula C18H23BF3NO3 and a molecular weight of 369.19 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID139033703
Molecular FormulaC18H23BF3NO3
Molecular Weight369.19 g/mol
Exact Mass369.17
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3CCC(F)(F)C3)cc2F)OC1(C)C
InChIInChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)13-6-5-12(9-14(13)20)10-15(24)23-8-7-18(21,22)11-23/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyDKIWMZCYRUDZIP-UHFFFAOYSA-N
XLogP2.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 139033703) is 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is CC1(C)OB(c2ccc(CC(=O)N3CCC(F)(F)C3)cc2F)OC1(C)C.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is DKIWMZCYRUDZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)13-6-5-12(9-14(13)20)10-15(24)23-8-7-18(21,22)11-23/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 369.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 139033703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).