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Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride

C32H22Br3F8N2Na — CID 157089297

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACsodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride
SMILESFC(F)(F)c1ccccc1CBr.Fc1cc2cc[nH]c2cc1Br.Fc1cc2ccn(Cc3ccccc3C(F)(F)F)c2cc1Br.[H-].[Na+]
InChIInChI=1S/C16H10BrF4N.C8H6BrF3.C8H5BrFN.Na.H/c17-13-8-15-10(7-14(13)18)5-6-22(15)9-11-3-1-2-4-12(11)16(19,20)21;9-5-6-3-1-2-4-7(6)8(10,11)12;9-6-4-8-5(1-2-11-8)3-7(6)10;;/h1-8H,9H2;1-4H,5H2;1-4,11H;;/q;;;+1;-1
InChIKeyNPAVDPYYSFTLCA-UHFFFAOYSA-N
MW849.23 g/mol
LogP9.40
Rot. Bonds3

About Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride

Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride (PubChem CID 157089297) has the molecular formula C32H22Br3F8N2Na and a molecular weight of 849.23 g/mol. Its IUPAC name is sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride.

Molecular Properties

Compound NameSodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride
PubChem CID157089297
Molecular FormulaC32H22Br3F8N2Na
Molecular Weight849.23 g/mol
Exact Mass845.91
IUPAC Namesodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride
SMILESFC(F)(F)c1ccccc1CBr.Fc1cc2cc[nH]c2cc1Br.Fc1cc2ccn(Cc3ccccc3C(F)(F)F)c2cc1Br.[H-].[Na+]
InChIInChI=1S/C16H10BrF4N.C8H6BrF3.C8H5BrFN.Na.H/c17-13-8-15-10(7-14(13)18)5-6-22(15)9-11-3-1-2-4-12(11)16(19,20)21;9-5-6-3-1-2-4-7(6)8(10,11)12;9-6-4-8-5(1-2-11-8)3-7(6)10;;/h1-8H,9H2;1-4H,5H2;1-4,11H;;/q;;;+1;-1
InChIKeyNPAVDPYYSFTLCA-UHFFFAOYSA-N
XLogP9.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.23
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride?
The IUPAC name of 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) is sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride.
What is the SMILES notation for Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride?
The canonical SMILES for Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride is FC(F)(F)c1ccccc1CBr.Fc1cc2cc[nH]c2cc1Br.Fc1cc2ccn(Cc3ccccc3C(F)(F)F)c2cc1Br.[H-].[Na+].
What is the InChIKey of Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride?
The InChIKey is NPAVDPYYSFTLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF4N.C8H6BrF3.C8H5BrFN.Na.H/c17-13-8-15-10(7-14(13)18)5-6-22(15)9-11-3-1-2-4-12(11)16(19,20)21;9-5-6-3-1-2-4-7(6)8(10,11)12;9-6-4-8-5(1-2-11-8)3-7(6)10;;/h1-8H,9H2;1-4H,5H2;1-4,11H;;/q;;;+1;-1.
What are the key properties of Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride?
Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride has a molecular weight of 849.23 g/mol, XLogP of 9.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;6-bromo-5-fluoro-1H-indole;6-bromo-5-fluoro-1-[[2-(trifluoromethyl)phenyl]methyl]indole;1-(bromomethyl)-2-(trifluoromethyl)benzene;hydride is sourced from PubChem (CID 157089297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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