1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C15H18BF2NO2 — CID 140867451

IUPAC1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3ccn(C(F)F)c3c2)OC1(C)C
InChIInChI=1S/C15H18BF2NO2/c1-14(2)15(3,4)21-16(20-14)11-6-5-10-7-8-19(13(17)18)12(10)9-11/h5-9,13H,1-4H3
InChIKeyFEUDNFULRDHCLY-UHFFFAOYSA-N
MW293.12 g/mol
LogP3.34
Rot. Bonds2

About 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 140867451) has the molecular formula C15H18BF2NO2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID140867451
Molecular FormulaC15H18BF2NO2
Molecular Weight293.12 g/mol
Exact Mass293.14
IUPAC Name1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3ccn(C(F)F)c3c2)OC1(C)C
InChIInChI=1S/C15H18BF2NO2/c1-14(2)15(3,4)21-16(20-14)11-6-5-10-7-8-19(13(17)18)12(10)9-11/h5-9,13H,1-4H3
InChIKeyFEUDNFULRDHCLY-UHFFFAOYSA-N
XLogP3.34
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 53.34
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

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CID 68470
1-Methylindole
CID 11781
7-Octen-2-ol, 8-(1H-indol-1-yl)-2,6-dimethyl-
CID 3033452
1-methyl-N,N-dimethyltryptamine
CID 25927
(2-Indol-1-yl-ethyl)-dimethyl-amine
CID 15893127
(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
CID 736407
5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441
N-Propionylindole
CID 52373
N,N-Diethyl-1H-indole-1-ethanamine
CID 51575
1-(3-Methyl-1H-indol-1-yl)ethanone
CID 31979
N,N-Dimethyl-1H-indole-1-propylamine
CID 88721
1,3-Dimethylindole
CID 70130

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 140867451) is 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2ccc3ccn(C(F)F)c3c2)OC1(C)C.
What is the InChIKey of 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is FEUDNFULRDHCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BF2NO2/c1-14(2)15(3,4)21-16(20-14)11-6-5-10-7-8-19(13(17)18)12(10)9-11/h5-9,13H,1-4H3.
What are the key properties of 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 293.12 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 140867451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).