2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone

C20H27BF3NO4 — CID 86695414

IUPAC2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F
InChIInChI=1S/C20H27BF3NO4/c1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15/h7-10,14-16H,11H2,1-6H3/t14-,15-/m1/s1
InChIKeyMATKIWOUSNQUQI-HUUCEWRRSA-N
MW413.25 g/mol
LogP3.22
Rot. Bonds4

About 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone

2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone (PubChem CID 86695414) has the molecular formula C20H27BF3NO4 and a molecular weight of 413.25 g/mol. Its IUPAC name is 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
PubChem CID86695414
Molecular FormulaC20H27BF3NO4
Molecular Weight413.25 g/mol
Exact Mass413.20
IUPAC Name2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
SMILESCC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F
InChIInChI=1S/C20H27BF3NO4/c1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15/h7-10,14-16H,11H2,1-6H3/t14-,15-/m1/s1
InChIKeyMATKIWOUSNQUQI-HUUCEWRRSA-N
XLogP3.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone (CID 86695414) is 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone is CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.
What is the InChIKey of 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is MATKIWOUSNQUQI-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H27BF3NO4/c1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15/h7-10,14-16H,11H2,1-6H3/t14-,15-/m1/s1.
What are the key properties of 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone?
2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 413.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 86695414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).