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

C24H24BBrF4N2O2 — CID 158212353

IUPAC6-bromo-1-(difluoromethyl)indole;1-(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.FC(F)n1ccc2ccc(Br)cc21
InChIInChI=1S/C15H18BF2NO2.C9H6BrF2N/c1-14(2)15(3,4)21-16(20-14)11-6-5-10-7-8-19(13(17)18)12(10)9-11;10-7-2-1-6-3-4-13(9(11)12)8(6)5-7/h5-9,13H,1-4H3;1-5,9H
InChIKeyGCFQXMQRTAIIDV-UHFFFAOYSA-N
MW539.18 g/mol
LogP7.13
Rot. Bonds3

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

6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 158212353) has the molecular formula C24H24BBrF4N2O2 and a molecular weight of 539.18 g/mol. Its IUPAC name is 6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID158212353
Molecular FormulaC24H24BBrF4N2O2
Molecular Weight539.18 g/mol
Exact Mass538.11
IUPAC Name6-bromo-1-(difluoromethyl)indole;1-(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.FC(F)n1ccc2ccc(Br)cc21
InChIInChI=1S/C15H18BF2NO2.C9H6BrF2N/c1-14(2)15(3,4)21-16(20-14)11-6-5-10-7-8-19(13(17)18)12(10)9-11;10-7-2-1-6-3-4-13(9(11)12)8(6)5-7/h5-9,13H,1-4H3;1-5,9H
InChIKeyGCFQXMQRTAIIDV-UHFFFAOYSA-N
XLogP7.13
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.18
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-5-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-1H-indole
CID 58374760
(NE)-N-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]hydroxylamine
CID 118732555
3-(4-Bromo-2,3,5,6-tetrafluorophenyl)-1-methylindole
CID 135002342
3-(1-(4-bromophenyl)-2,2-difluorovinyl)-1-methyl-1H-indole
CID 172643218
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-(trifluoromethyl)benzyl)-1H-indole
CID 71295543
6-bromo-5-fluoro-1-(3-fluorobenzyl)-1H-indole
CID 90408774
6-Bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole
CID 118532413
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 140692820
1-(Difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 140867451
1-(3-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 141395820
1-[(4-Fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 141621974
1-(2,2-Difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 147048815

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 158212353) is 6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 6-bromo-1-(difluoromethyl)indole;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.FC(F)n1ccc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is GCFQXMQRTAIIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BF2NO2.C9H6BrF2N/c1-14(2)15(3,4)21-16(20-14)11-6-5-10-7-8-19(13(17)18)12(10)9-11;10-7-2-1-6-3-4-13(9(11)12)8(6)5-7/h5-9,13H,1-4H3;1-5,9H.
What are the key properties of 6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 539.18 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(difluoromethyl)indole;1-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 158212353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).