(2S)-2-bromo-3-fluoropropanoic acid

C3H4BrFO2 — CID 38988783

IUPAC(2S)-2-bromo-3-fluoropropanoic acid
SMILESO=C(O)[C@H](Br)CF
InChIInChI=1S/C3H4BrFO2/c4-2(1-5)3(6)7/h2H,1H2,(H,6,7)/t2-/m1/s1
InChIKeyFBPUCVAAEPPEMG-UWTATZPHSA-N
MW170.96 g/mol
LogP0.80
Rot. Bonds2

About (2S)-2-bromo-3-fluoropropanoic acid

(2S)-2-bromo-3-fluoropropanoic acid (PubChem CID 38988783) has the molecular formula C3H4BrFO2 and a molecular weight of 170.96 g/mol. Its IUPAC name is (2S)-2-bromo-3-fluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-bromo-3-fluoropropanoic acid
PubChem CID38988783
Molecular FormulaC3H4BrFO2
Molecular Weight170.96 g/mol
Exact Mass169.94
IUPAC Name(2S)-2-bromo-3-fluoropropanoic acid
SMILESO=C(O)[C@H](Br)CF
InChIInChI=1S/C3H4BrFO2/c4-2(1-5)3(6)7/h2H,1H2,(H,6,7)/t2-/m1/s1
InChIKeyFBPUCVAAEPPEMG-UWTATZPHSA-N
XLogP0.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.96
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-3-fluoropropanoic acid?
The IUPAC name of (2S)-2-bromo-3-fluoropropanoic acid (CID 38988783) is (2S)-2-bromo-3-fluoropropanoic acid.
What is the SMILES notation for (2S)-2-bromo-3-fluoropropanoic acid?
The canonical SMILES for (2S)-2-bromo-3-fluoropropanoic acid is O=C(O)[C@H](Br)CF.
What is the InChIKey of (2S)-2-bromo-3-fluoropropanoic acid?
The InChIKey is FBPUCVAAEPPEMG-UWTATZPHSA-N. The full InChI is InChI=1S/C3H4BrFO2/c4-2(1-5)3(6)7/h2H,1H2,(H,6,7)/t2-/m1/s1.
What are the key properties of (2S)-2-bromo-3-fluoropropanoic acid?
(2S)-2-bromo-3-fluoropropanoic acid has a molecular weight of 170.96 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-3-fluoropropanoic acid is sourced from PubChem (CID 38988783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).