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

C16H22BF2NO2 — CID 68571995

IUPAC3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
SMILESCC1(C)OB(c2ccc(CN3CC(F)(F)C3)cc2)OC1(C)C
InChIInChI=1S/C16H22BF2NO2/c1-14(2)15(3,4)22-17(21-14)13-7-5-12(6-8-13)9-20-10-16(18,19)11-20/h5-8H,9-11H2,1-4H3
InChIKeyMGYIGNNLLPBUPL-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.44
Rot. Bonds3

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

3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine (PubChem CID 68571995) has the molecular formula C16H22BF2NO2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine.

Molecular Properties

Compound Name3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
PubChem CID68571995
Molecular FormulaC16H22BF2NO2
Molecular Weight309.16 g/mol
Exact Mass309.17
IUPAC Name3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
SMILESCC1(C)OB(c2ccc(CN3CC(F)(F)C3)cc2)OC1(C)C
InChIInChI=1S/C16H22BF2NO2/c1-14(2)15(3,4)22-17(21-14)13-7-5-12(6-8-13)9-20-10-16(18,19)11-20/h5-8H,9-11H2,1-4H3
InChIKeyMGYIGNNLLPBUPL-UHFFFAOYSA-N
XLogP2.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.44
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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1-oxide
CID 144848834
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169095105
ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
CID 177033786
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
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-dimethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2H-indole
CID 144748134
(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773652
tert-butyl 9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 169095108

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]methyl]azetidine?
The IUPAC name of 3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine (CID 68571995) is 3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine.
What is the SMILES notation for 3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
The canonical SMILES for 3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine is CC1(C)OB(c2ccc(CN3CC(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]methyl]azetidine?
The InChIKey is MGYIGNNLLPBUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF2NO2/c1-14(2)15(3,4)22-17(21-14)13-7-5-12(6-8-13)9-20-10-16(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]methyl]azetidine?
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine has a molecular weight of 309.16 g/mol, XLogP of 2.44, 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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine is sourced from PubChem (CID 68571995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).