3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine

C16H22BF2NO2S — CID 147373265

IUPAC3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine
SMILESCC1(C)OB(c2ccc(SN3CCC(F)(F)C3)cc2)OC1(C)C
InChIInChI=1S/C16H22BF2NO2S/c1-14(2)15(3,4)22-17(21-14)12-5-7-13(8-6-12)23-20-10-9-16(18,19)11-20/h5-8H,9-11H2,1-4H3
InChIKeyDJNCBYOWZIOVTP-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.33
Rot. Bonds3

About 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine

3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine (PubChem CID 147373265) has the molecular formula C16H22BF2NO2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine
PubChem CID147373265
Molecular FormulaC16H22BF2NO2S
Molecular Weight341.23 g/mol
Exact Mass341.14
IUPAC Name3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine
SMILESCC1(C)OB(c2ccc(SN3CCC(F)(F)C3)cc2)OC1(C)C
InChIInChI=1S/C16H22BF2NO2S/c1-14(2)15(3,4)22-17(21-14)12-5-7-13(8-6-12)23-20-10-9-16(18,19)11-20/h5-8H,9-11H2,1-4H3
InChIKeyDJNCBYOWZIOVTP-UHFFFAOYSA-N
XLogP3.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 169422678
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162343103
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 158435309
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-ol
CID 172794168
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611419
7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxa-7-azaspiro[2.5]octane
CID 174095049
2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 168984059
1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 123971222

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine?
The IUPAC name of 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine (CID 147373265) is 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine?
The canonical SMILES for 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine is CC1(C)OB(c2ccc(SN3CCC(F)(F)C3)cc2)OC1(C)C.
What is the InChIKey of 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine?
The InChIKey is DJNCBYOWZIOVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF2NO2S/c1-14(2)15(3,4)22-17(21-14)12-5-7-13(8-6-12)23-20-10-9-16(18,19)11-20/h5-8H,9-11H2,1-4H3.
What are the key properties of 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine?
3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine has a molecular weight of 341.23 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine is sourced from PubChem (CID 147373265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).