1-(5-bromo-2-fluorophenyl)hexane-3,4-diol

C12H16BrFO2 — CID 83933938

IUPAC1-(5-bromo-2-fluorophenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFO2/c1-2-11(15)12(16)6-3-8-7-9(13)4-5-10(8)14/h4-5,7,11-12,15-16H,2-3,6H2,1H3
InChIKeyLVAHNJZZIWJORL-UHFFFAOYSA-N
MW291.16 g/mol
LogP2.65
Rot. Bonds5

About 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol

1-(5-bromo-2-fluorophenyl)hexane-3,4-diol (PubChem CID 83933938) has the molecular formula C12H16BrFO2 and a molecular weight of 291.16 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)hexane-3,4-diol
PubChem CID83933938
Molecular FormulaC12H16BrFO2
Molecular Weight291.16 g/mol
Exact Mass290.03
IUPAC Name1-(5-bromo-2-fluorophenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFO2/c1-2-11(15)12(16)6-3-8-7-9(13)4-5-10(8)14/h4-5,7,11-12,15-16H,2-3,6H2,1H3
InChIKeyLVAHNJZZIWJORL-UHFFFAOYSA-N
XLogP2.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol (CID 83933938) is 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol is CCC(O)C(O)CCc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol?
The InChIKey is LVAHNJZZIWJORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO2/c1-2-11(15)12(16)6-3-8-7-9(13)4-5-10(8)14/h4-5,7,11-12,15-16H,2-3,6H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol?
1-(5-bromo-2-fluorophenyl)hexane-3,4-diol has a molecular weight of 291.16 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)hexane-3,4-diol is sourced from PubChem (CID 83933938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).