2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol

C16H14Br2F2O2 — CID 146167654

IUPAC2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol
SMILESCC(O)(c1ccc(F)c(Br)c1)C(C)(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H14Br2F2O2/c1-15(21,9-3-5-13(19)11(17)7-9)16(2,22)10-4-6-14(20)12(18)8-10/h3-8,21-22H,1-2H3
InChIKeyCTJBOWKWQKGXSV-UHFFFAOYSA-N
MW436.09 g/mol
LogP4.61
Rot. Bonds3

About 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol

2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol (PubChem CID 146167654) has the molecular formula C16H14Br2F2O2 and a molecular weight of 436.09 g/mol. Its IUPAC name is 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol.

Molecular Properties

Compound Name2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol
PubChem CID146167654
Molecular FormulaC16H14Br2F2O2
Molecular Weight436.09 g/mol
Exact Mass433.93
IUPAC Name2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol
SMILESCC(O)(c1ccc(F)c(Br)c1)C(C)(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H14Br2F2O2/c1-15(21,9-3-5-13(19)11(17)7-9)16(2,22)10-4-6-14(20)12(18)8-10/h3-8,21-22H,1-2H3
InChIKeyCTJBOWKWQKGXSV-UHFFFAOYSA-N
XLogP4.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.09
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol?
The IUPAC name of 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol (CID 146167654) is 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol.
What is the SMILES notation for 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol?
The canonical SMILES for 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol is CC(O)(c1ccc(F)c(Br)c1)C(C)(O)c1ccc(F)c(Br)c1.
What is the InChIKey of 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol?
The InChIKey is CTJBOWKWQKGXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2F2O2/c1-15(21,9-3-5-13(19)11(17)7-9)16(2,22)10-4-6-14(20)12(18)8-10/h3-8,21-22H,1-2H3.
What are the key properties of 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol?
2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol has a molecular weight of 436.09 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-bromo-4-fluorophenyl)butane-2,3-diol is sourced from PubChem (CID 146167654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).