2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid

C9H5BrF4O3 — CID 150097607

IUPAC2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESO=C(O)C(O)(c1cc(Br)ccc1F)C(F)(F)F
InChIInChI=1S/C9H5BrF4O3/c10-4-1-2-6(11)5(3-4)8(17,7(15)16)9(12,13)14/h1-3,17H,(H,15,16)
InChIKeyDUOHZVQBTGSACM-UHFFFAOYSA-N
MW317.03 g/mol
LogP2.42
Rot. Bonds2

About 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid

2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid (PubChem CID 150097607) has the molecular formula C9H5BrF4O3 and a molecular weight of 317.03 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
PubChem CID150097607
Molecular FormulaC9H5BrF4O3
Molecular Weight317.03 g/mol
Exact Mass315.94
IUPAC Name2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESO=C(O)C(O)(c1cc(Br)ccc1F)C(F)(F)F
InChIInChI=1S/C9H5BrF4O3/c10-4-1-2-6(11)5(3-4)8(17,7(15)16)9(12,13)14/h1-3,17H,(H,15,16)
InChIKeyDUOHZVQBTGSACM-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.03
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid (CID 150097607) is 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid is O=C(O)C(O)(c1cc(Br)ccc1F)C(F)(F)F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The InChIKey is DUOHZVQBTGSACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O3/c10-4-1-2-6(11)5(3-4)8(17,7(15)16)9(12,13)14/h1-3,17H,(H,15,16).
What are the key properties of 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid has a molecular weight of 317.03 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid is sourced from PubChem (CID 150097607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).