4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane

C40H49BBr2F9N3O2 — CID 158038568

IUPAC4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane
SMILESC.C.C.CC1(C)OB(c2cc(F)cc3c2ccn3CC(F)F)OC1(C)C.CCC(F)F.Fc1cc(Br)c2cc[nH]c2c1.Fc1cc(Br)c2ccn(CC(F)F)c2c1
InChIInChI=1S/C16H19BF3NO2.C10H7BrF3N.C8H5BrFN.C3H6F2.3CH4/c1-15(2)16(3,4)23-17(22-15)12-7-10(18)8-13-11(12)5-6-21(13)9-14(19)20;11-8-3-6(12)4-9-7(8)1-2-15(9)5-10(13)14;9-7-3-5(10)4-8-6(7)1-2-11-8;1-2-3(4)5;;;/h5-8,14H,9H2,1-4H3;1-4,10H,5H2;1-4,11H;3H,2H2,1H3;3*1H4
InChIKeyFIBLIJLEXZHVLB-UHFFFAOYSA-N
MW945.45 g/mol
LogP13.79
Rot. Bonds6

About 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane

4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane (PubChem CID 158038568) has the molecular formula C40H49BBr2F9N3O2 and a molecular weight of 945.45 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane
PubChem CID158038568
Molecular FormulaC40H49BBr2F9N3O2
Molecular Weight945.45 g/mol
Exact Mass943.21
IUPAC Name4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane
SMILESC.C.C.CC1(C)OB(c2cc(F)cc3c2ccn3CC(F)F)OC1(C)C.CCC(F)F.Fc1cc(Br)c2cc[nH]c2c1.Fc1cc(Br)c2ccn(CC(F)F)c2c1
InChIInChI=1S/C16H19BF3NO2.C10H7BrF3N.C8H5BrFN.C3H6F2.3CH4/c1-15(2)16(3,4)23-17(22-15)12-7-10(18)8-13-11(12)5-6-21(13)9-14(19)20;11-8-3-6(12)4-9-7(8)1-2-15(9)5-10(13)14;9-7-3-5(10)4-8-6(7)1-2-11-8;1-2-3(4)5;;;/h5-8,14H,9H2,1-4H3;1-4,10H,5H2;1-4,11H;3H,2H2,1H3;3*1H4
InChIKeyFIBLIJLEXZHVLB-UHFFFAOYSA-N
XLogP13.79
TPSA44.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.45
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane with MolForge

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Related Compounds

sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride
CID 157089297
4-bromo-1-ethyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane
CID 157397912
4-bromo-1H-indole;2-[3-[(3-fluorophenyl)methyl]-1H-indol-4-yl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 161692955
Indol-4-ium tribromide
CID 129759163
6-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 171109872
4-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 171109873
4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole
CID 171110059
6-bromo-3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-1H-indole
CID 171114443
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157060759
1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157123579
4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157356487
6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157455883

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane?
The IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane (CID 158038568) is 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane.
What is the SMILES notation for 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane?
The canonical SMILES for 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane is C.C.C.CC1(C)OB(c2cc(F)cc3c2ccn3CC(F)F)OC1(C)C.CCC(F)F.Fc1cc(Br)c2cc[nH]c2c1.Fc1cc(Br)c2ccn(CC(F)F)c2c1.
What is the InChIKey of 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane?
The InChIKey is FIBLIJLEXZHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF3NO2.C10H7BrF3N.C8H5BrFN.C3H6F2.3CH4/c1-15(2)16(3,4)23-17(22-15)12-7-10(18)8-13-11(12)5-6-21(13)9-14(19)20;11-8-3-6(12)4-9-7(8)1-2-15(9)5-10(13)14;9-7-3-5(10)4-8-6(7)1-2-11-8;1-2-3(4)5;;;/h5-8,14H,9H2,1-4H3;1-4,10H,5H2;1-4,11H;3H,2H2,1H3;3*1H4.
What are the key properties of 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane?
4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane has a molecular weight of 945.45 g/mol, XLogP of 13.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoroethyl)-6-fluoroindole;4-bromo-6-fluoro-1H-indole;1-(2,2-difluoroethyl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;1,1-difluoropropane;methane is sourced from PubChem (CID 158038568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).