5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]

C15H16BF2NO2 — CID 175467487

IUPAC5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]
SMILESCC1(C)COB(c2ccc3c(c2)C2(C=N3)CC(F)(F)C2)O1
InChIInChI=1S/C15H16BF2NO2/c1-13(2)9-20-16(21-13)10-3-4-12-11(5-10)14(8-19-12)6-15(17,18)7-14/h3-5,8H,6-7,9H2,1-2H3
InChIKeyDVLYDTULSATNBM-UHFFFAOYSA-N
MW291.11 g/mol
LogP2.59
Rot. Bonds1

About 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]

5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole] (PubChem CID 175467487) has the molecular formula C15H16BF2NO2 and a molecular weight of 291.11 g/mol. Its IUPAC name is 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole].

Molecular Properties

Compound Name5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]
PubChem CID175467487
Molecular FormulaC15H16BF2NO2
Molecular Weight291.11 g/mol
Exact Mass291.12
IUPAC Name5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]
SMILESCC1(C)COB(c2ccc3c(c2)C2(C=N3)CC(F)(F)C2)O1
InChIInChI=1S/C15H16BF2NO2/c1-13(2)9-20-16(21-13)10-3-4-12-11(5-10)14(8-19-12)6-15(17,18)7-14/h3-5,8H,6-7,9H2,1-2H3
InChIKeyDVLYDTULSATNBM-UHFFFAOYSA-N
XLogP2.59
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole] with MolForge

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Related Compounds

2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
CID 18987820
7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one
CID 175441158
2-(4-methoxyphenyl)-4,4-dimethyl-1,3,2-dioxaborolane
CID 172816293
5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole
CID 132502151
14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene
CID 144508346
4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane
CID 172717739
2-(difluoromethoxy)-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 146958506
2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
CID 175441149
4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163522880
14-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 163578756
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyridin-2-amine
CID 151093134
N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol
CID 153332206

Frequently Asked Questions

What is the IUPAC name of 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]?
The IUPAC name of 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole] (CID 175467487) is 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole].
What is the SMILES notation for 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]?
The canonical SMILES for 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole] is CC1(C)COB(c2ccc3c(c2)C2(C=N3)CC(F)(F)C2)O1.
What is the InChIKey of 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]?
The InChIKey is DVLYDTULSATNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BF2NO2/c1-13(2)9-20-16(21-13)10-3-4-12-11(5-10)14(8-19-12)6-15(17,18)7-14/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]?
5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole] has a molecular weight of 291.11 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole] is sourced from PubChem (CID 175467487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).