2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol

C20H13Br2ClF2O3 — CID 13064199

IUPAC2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol
SMILESOc1c(Br)cc(F)cc1Cc1cc(Cl)cc(Cc2cc(F)cc(Br)c2O)c1O
InChIInChI=1S/C20H13Br2ClF2O3/c21-16-7-14(24)5-11(19(16)27)1-9-3-13(23)4-10(18(9)26)2-12-6-15(25)8-17(22)20(12)28/h3-8,26-28H,1-2H2
InChIKeyVZJLAFQKTLJDAF-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.44
Rot. Bonds4

About 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol

2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol (PubChem CID 13064199) has the molecular formula C20H13Br2ClF2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol
PubChem CID13064199
Molecular FormulaC20H13Br2ClF2O3
Molecular Weight534.58 g/mol
Exact Mass531.89
IUPAC Name2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol
SMILESOc1c(Br)cc(F)cc1Cc1cc(Cl)cc(Cc2cc(F)cc(Br)c2O)c1O
InChIInChI=1S/C20H13Br2ClF2O3/c21-16-7-14(24)5-11(19(16)27)1-9-3-13(23)4-10(18(9)26)2-12-6-15(25)8-17(22)20(12)28/h3-8,26-28H,1-2H2
InChIKeyVZJLAFQKTLJDAF-UHFFFAOYSA-N
XLogP6.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol with MolForge

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Related Compounds

3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile
CID 13064205
2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
CID 13064203
2-bromo-4-fluoro-6-[2-(methylamino)ethyl]phenol
CID 83900216
2-bromo-4-fluoro-6-(2-hydroxypropyl)phenol
CID 117375107
2-bromo-4-chloro-6-(2-hydroxyethyl)phenol
CID 25225387
1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene
CID 13064236
2-(2-amino-2-methylpropyl)-6-bromo-4-fluorophenol
CID 84807013
2,6-dibromo-4-chlorophenol
CID 21394
4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CID 12772656
2-bromo-4-fluoro-6-methoxyphenol
CID 58419882
2-bromo-6-(cyclopentylmethyl)-4-fluorophenol
CID 70915460
2-bromo-6-[(3-bromo-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 23386525

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol?
The IUPAC name of 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol (CID 13064199) is 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol.
What is the SMILES notation for 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol?
The canonical SMILES for 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol is Oc1c(Br)cc(F)cc1Cc1cc(Cl)cc(Cc2cc(F)cc(Br)c2O)c1O.
What is the InChIKey of 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol?
The InChIKey is VZJLAFQKTLJDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2ClF2O3/c21-16-7-14(24)5-11(19(16)27)1-9-3-13(23)4-10(18(9)26)2-12-6-15(25)8-17(22)20(12)28/h3-8,26-28H,1-2H2.
What are the key properties of 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol?
2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol has a molecular weight of 534.58 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol is sourced from PubChem (CID 13064199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).