(2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol

C9H10BrFO2 — CID 66665442

IUPAC(2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol
SMILESC[C@@](O)(CO)c1cc(Br)ccc1F
InChIInChI=1S/C9H10BrFO2/c1-9(13,5-12)7-4-6(10)2-3-8(7)11/h2-4,12-13H,5H2,1H3/t9-/m1/s1
InChIKeyJIGIGJGAJPGTPK-SECBINFHSA-N
MW249.08 g/mol
LogP1.79
Rot. Bonds2

About (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol

(2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol (PubChem CID 66665442) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol
PubChem CID66665442
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Name(2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol
SMILESC[C@@](O)(CO)c1cc(Br)ccc1F
InChIInChI=1S/C9H10BrFO2/c1-9(13,5-12)7-4-6(10)2-3-8(7)11/h2-4,12-13H,5H2,1H3/t9-/m1/s1
InChIKeyJIGIGJGAJPGTPK-SECBINFHSA-N
XLogP1.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol?
The IUPAC name of (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol (CID 66665442) is (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol?
The canonical SMILES for (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol is C[C@@](O)(CO)c1cc(Br)ccc1F.
What is the InChIKey of (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol?
The InChIKey is JIGIGJGAJPGTPK-SECBINFHSA-N. The full InChI is InChI=1S/C9H10BrFO2/c1-9(13,5-12)7-4-6(10)2-3-8(7)11/h2-4,12-13H,5H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol?
(2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol has a molecular weight of 249.08 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 66665442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).