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

C18H26BF2NO2 — CID 169422678

IUPAC3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCC(F)(F)C1
InChIInChI=1S/C18H26BF2NO2/c1-13-6-7-15(19-23-16(2,3)17(4,5)24-19)10-14(13)11-22-9-8-18(20,21)12-22/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyMCWJHARFCNAIRB-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.14
Rot. Bonds3

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

3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (PubChem CID 169422678) has the molecular formula C18H26BF2NO2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
PubChem CID169422678
Molecular FormulaC18H26BF2NO2
Molecular Weight337.22 g/mol
Exact Mass337.20
IUPAC Name3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCC(F)(F)C1
InChIInChI=1S/C18H26BF2NO2/c1-13-6-7-15(19-23-16(2,3)17(4,5)24-19)10-14(13)11-22-9-8-18(20,21)12-22/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyMCWJHARFCNAIRB-UHFFFAOYSA-N
XLogP3.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 169422713
3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline
CID 68628704
2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 169422693
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611419
tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679
3,3-difluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpyrrolidine
CID 147373265
1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 123971222
tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 169422712
N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923254
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The IUPAC name of 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (CID 169422678) is 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The InChIKey is MCWJHARFCNAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BF2NO2/c1-13-6-7-15(19-23-16(2,3)17(4,5)24-19)10-14(13)11-22-9-8-18(20,21)12-22/h6-7,10H,8-9,11-12H2,1-5H3.
What are the key properties of 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine has a molecular weight of 337.22 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 169422678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).