1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol

C14H10Br2F2O2 — CID 139237911

IUPAC1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol
SMILESOC(c1ccc(F)c(Br)c1)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H10Br2F2O2/c15-9-5-7(1-3-11(9)17)13(19)14(20)8-2-4-12(18)10(16)6-8/h1-6,13-14,19-20H
InChIKeySQHLNFWTMODQKP-UHFFFAOYSA-N
MW408.04 g/mol
LogP4.26
Rot. Bonds3

About 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol

1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol (PubChem CID 139237911) has the molecular formula C14H10Br2F2O2 and a molecular weight of 408.04 g/mol. Its IUPAC name is 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol
PubChem CID139237911
Molecular FormulaC14H10Br2F2O2
Molecular Weight408.04 g/mol
Exact Mass405.90
IUPAC Name1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol
SMILESOC(c1ccc(F)c(Br)c1)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H10Br2F2O2/c15-9-5-7(1-3-11(9)17)13(19)14(20)8-2-4-12(18)10(16)6-8/h1-6,13-14,19-20H
InChIKeySQHLNFWTMODQKP-UHFFFAOYSA-N
XLogP4.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.04
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol?
The IUPAC name of 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol (CID 139237911) is 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol.
What is the SMILES notation for 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol?
The canonical SMILES for 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol is OC(c1ccc(F)c(Br)c1)C(O)c1ccc(F)c(Br)c1.
What is the InChIKey of 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol?
The InChIKey is SQHLNFWTMODQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F2O2/c15-9-5-7(1-3-11(9)17)13(19)14(20)8-2-4-12(18)10(16)6-8/h1-6,13-14,19-20H.
What are the key properties of 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol?
1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol has a molecular weight of 408.04 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-bromo-4-fluorophenyl)ethane-1,2-diol is sourced from PubChem (CID 139237911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).