3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid

C9H5BrClF3O2 — CID 117114914

IUPAC3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid
SMILESO=C(O)CCc1c(F)c(F)c(Br)c(F)c1Cl
InChIInChI=1S/C9H5BrClF3O2/c10-5-8(13)6(11)3(1-2-4(15)16)7(12)9(5)14/h1-2H2,(H,15,16)
InChIKeyKIZBOYCJUKAAEB-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.54
Rot. Bonds3

About 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid

3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid (PubChem CID 117114914) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid
PubChem CID117114914
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Name3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid
SMILESO=C(O)CCc1c(F)c(F)c(Br)c(F)c1Cl
InChIInChI=1S/C9H5BrClF3O2/c10-5-8(13)6(11)3(1-2-4(15)16)7(12)9(5)14/h1-2H2,(H,15,16)
InChIKeyKIZBOYCJUKAAEB-UHFFFAOYSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid?
The IUPAC name of 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid (CID 117114914) is 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid?
The canonical SMILES for 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid is O=C(O)CCc1c(F)c(F)c(Br)c(F)c1Cl.
What is the InChIKey of 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid?
The InChIKey is KIZBOYCJUKAAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c10-5-8(13)6(11)3(1-2-4(15)16)7(12)9(5)14/h1-2H2,(H,15,16).
What are the key properties of 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid?
3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid has a molecular weight of 317.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid is sourced from PubChem (CID 117114914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).