4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene

C21H16Br2F2 — CID 67039268

IUPAC4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene
SMILESCC1=Cc2c(Br)cc(F)cc2C1CC1C(C)=Cc2c(Br)cc(F)cc21
InChIInChI=1S/C21H16Br2F2/c1-10-3-18-16(5-12(24)7-20(18)22)14(10)9-15-11(2)4-19-17(15)6-13(25)8-21(19)23/h3-8,14-15H,9H2,1-2H3
InChIKeyZGDALWFKCCBISE-UHFFFAOYSA-N
MW466.16 g/mol
LogP7.58
Rot. Bonds2

About 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene

4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene (PubChem CID 67039268) has the molecular formula C21H16Br2F2 and a molecular weight of 466.16 g/mol. Its IUPAC name is 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene.

Molecular Properties

Compound Name4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene
PubChem CID67039268
Molecular FormulaC21H16Br2F2
Molecular Weight466.16 g/mol
Exact Mass463.96
IUPAC Name4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene
SMILESCC1=Cc2c(Br)cc(F)cc2C1CC1C(C)=Cc2c(Br)cc(F)cc21
InChIInChI=1S/C21H16Br2F2/c1-10-3-18-16(5-12(24)7-20(18)22)14(10)9-15-11(2)4-19-17(15)6-13(25)8-21(19)23/h3-8,14-15H,9H2,1-2H3
InChIKeyZGDALWFKCCBISE-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.16
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene?
The IUPAC name of 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene (CID 67039268) is 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene.
What is the SMILES notation for 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene?
The canonical SMILES for 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene is CC1=Cc2c(Br)cc(F)cc2C1CC1C(C)=Cc2c(Br)cc(F)cc21.
What is the InChIKey of 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene?
The InChIKey is ZGDALWFKCCBISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2F2/c1-10-3-18-16(5-12(24)7-20(18)22)14(10)9-15-11(2)4-19-17(15)6-13(25)8-21(19)23/h3-8,14-15H,9H2,1-2H3.
What are the key properties of 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene?
4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene has a molecular weight of 466.16 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-bromo-6-fluoro-2-methyl-1H-inden-1-yl)methyl]-6-fluoro-2-methyl-1H-indene is sourced from PubChem (CID 67039268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).