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

C16H18BF4NO2 — CID 150673147

IUPAC6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole
SMILESCC1(C)OB(c2cc(F)cc3c2ccn3CC(F)(F)F)OC1(C)C
InChIInChI=1S/C16H18BF4NO2/c1-14(2)15(3,4)24-17(23-14)12-7-10(18)8-13-11(12)5-6-22(13)9-16(19,20)21/h5-8H,9H2,1-4H3
InChIKeyJGHILWPRCUHDLB-UHFFFAOYSA-N
MW343.13 g/mol
LogP3.64
Rot. Bonds2

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

6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole (PubChem CID 150673147) has the molecular formula C16H18BF4NO2 and a molecular weight of 343.13 g/mol. Its IUPAC name is 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole.

Molecular Properties

Compound Name6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole
PubChem CID150673147
Molecular FormulaC16H18BF4NO2
Molecular Weight343.13 g/mol
Exact Mass343.14
IUPAC Name6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole
SMILESCC1(C)OB(c2cc(F)cc3c2ccn3CC(F)(F)F)OC1(C)C
InChIInChI=1S/C16H18BF4NO2/c1-14(2)15(3,4)24-17(23-14)12-7-10(18)8-13-11(12)5-6-22(13)9-16(19,20)21/h5-8H,9H2,1-4H3
InChIKeyJGHILWPRCUHDLB-UHFFFAOYSA-N
XLogP3.64
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 53.64
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-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157397914
6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 152536820
6-fluoro-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 151947464
4-bromo-6-fluoro-1H-indene;4-bromo-6-fluoro-1-(2-methoxyethyl)indole;1-bromo-2-methoxyethane;6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161141952
1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 156682211
1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 162788121
2-(2-ethyl-3,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162450812
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine
CID 153315799
7,9-difluoro-8-[6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 146302106
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
1-ethyl-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 91588319
trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]methoxy]ethyl]silane
CID 169306021

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole?
The IUPAC name of 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole (CID 150673147) is 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole.
What is the SMILES notation for 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole?
The canonical SMILES for 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole is CC1(C)OB(c2cc(F)cc3c2ccn3CC(F)(F)F)OC1(C)C.
What is the InChIKey of 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole?
The InChIKey is JGHILWPRCUHDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BF4NO2/c1-14(2)15(3,4)24-17(23-14)12-7-10(18)8-13-11(12)5-6-22(13)9-16(19,20)21/h5-8H,9H2,1-4H3.
What are the key properties of 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole?
6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole has a molecular weight of 343.13 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indole is sourced from PubChem (CID 150673147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).