1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C16H20BF2NO2 — CID 147048815

IUPAC1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cccc3c2ccn3CC(F)F)OC1(C)C
InChIInChI=1S/C16H20BF2NO2/c1-15(2)16(3,4)22-17(21-15)12-6-5-7-13-11(12)8-9-20(13)10-14(18)19/h5-9,14H,10H2,1-4H3
InChIKeyBAXDCNOTGNYGEF-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.21
Rot. Bonds3

About 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 147048815) has the molecular formula C16H20BF2NO2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID147048815
Molecular FormulaC16H20BF2NO2
Molecular Weight307.15 g/mol
Exact Mass307.16
IUPAC Name1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cccc3c2ccn3CC(F)F)OC1(C)C
InChIInChI=1S/C16H20BF2NO2/c1-15(2)16(3,4)22-17(21-15)12-6-5-7-13-11(12)8-9-20(13)10-14(18)19/h5-9,14H,10H2,1-4H3
InChIKeyBAXDCNOTGNYGEF-UHFFFAOYSA-N
XLogP3.21
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 147048815) is 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cccc3c2ccn3CC(F)F)OC1(C)C.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is BAXDCNOTGNYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BF2NO2/c1-15(2)16(3,4)22-17(21-15)12-6-5-7-13-11(12)8-9-20(13)10-14(18)19/h5-9,14H,10H2,1-4H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 307.15 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 147048815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).