5-(5-bromo-2-fluorophenyl)heptane-2,3-diol

C13H18BrFO2 — CID 83933935

IUPAC5-(5-bromo-2-fluorophenyl)heptane-2,3-diol
SMILESCCC(CC(O)C(C)O)c1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFO2/c1-3-9(6-13(17)8(2)16)11-7-10(14)4-5-12(11)15/h4-5,7-9,13,16-17H,3,6H2,1-2H3
InChIKeyCMXAPECDMMHAAX-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.21
Rot. Bonds5

About 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol

5-(5-bromo-2-fluorophenyl)heptane-2,3-diol (PubChem CID 83933935) has the molecular formula C13H18BrFO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)heptane-2,3-diol
PubChem CID83933935
Molecular FormulaC13H18BrFO2
Molecular Weight305.19 g/mol
Exact Mass304.05
IUPAC Name5-(5-bromo-2-fluorophenyl)heptane-2,3-diol
SMILESCCC(CC(O)C(C)O)c1cc(Br)ccc1F
InChIInChI=1S/C13H18BrFO2/c1-3-9(6-13(17)8(2)16)11-7-10(14)4-5-12(11)15/h4-5,7-9,13,16-17H,3,6H2,1-2H3
InChIKeyCMXAPECDMMHAAX-UHFFFAOYSA-N
XLogP3.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 82972861
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5-(5-bromo-2-fluorophenyl)pentane-2,3-diol
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2-(5-bromo-2-fluorophenyl)pentan-3-one
CID 82973911
1-(5-bromo-2-fluorophenyl)-2-chloroethanol
CID 83001576
1-(5-bromo-2-fluorophenyl)-3-methylbutan-2-ol
CID 62608389
1-(5-bromo-2-fluorophenyl)-2-(ethylamino)ethanol
CID 62774880
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
amino-(5-bromo-2-fluorophenyl)methanol
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1-(5-bromo-2-fluorophenyl)-2-methoxypropan-1-ol
CID 79743530

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol (CID 83933935) is 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol is CCC(CC(O)C(C)O)c1cc(Br)ccc1F.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol?
The InChIKey is CMXAPECDMMHAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO2/c1-3-9(6-13(17)8(2)16)11-7-10(14)4-5-12(11)15/h4-5,7-9,13,16-17H,3,6H2,1-2H3.
What are the key properties of 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol?
5-(5-bromo-2-fluorophenyl)heptane-2,3-diol has a molecular weight of 305.19 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)heptane-2,3-diol is sourced from PubChem (CID 83933935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).