5,5,5-trifluoropentyl 4-bromobenzoate

C12H12BrF3O2 — CID 135035645

IUPAC5,5,5-trifluoropentyl 4-bromobenzoate
SMILESO=C(OCCCCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrF3O2/c13-10-5-3-9(4-6-10)11(17)18-8-2-1-7-12(14,15)16/h3-6H,1-2,7-8H2
InChIKeyOXFNPQJTKMCZJQ-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.34
Rot. Bonds5

About 5,5,5-trifluoropentyl 4-bromobenzoate

5,5,5-trifluoropentyl 4-bromobenzoate (PubChem CID 135035645) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 5,5,5-trifluoropentyl 4-bromobenzoate.

Molecular Properties

Compound Name5,5,5-trifluoropentyl 4-bromobenzoate
PubChem CID135035645
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name5,5,5-trifluoropentyl 4-bromobenzoate
SMILESO=C(OCCCCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrF3O2/c13-10-5-3-9(4-6-10)11(17)18-8-2-1-7-12(14,15)16/h3-6H,1-2,7-8H2
InChIKeyOXFNPQJTKMCZJQ-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoropentyl 4-bromobenzoate?
The IUPAC name of 5,5,5-trifluoropentyl 4-bromobenzoate (CID 135035645) is 5,5,5-trifluoropentyl 4-bromobenzoate.
What is the SMILES notation for 5,5,5-trifluoropentyl 4-bromobenzoate?
The canonical SMILES for 5,5,5-trifluoropentyl 4-bromobenzoate is O=C(OCCCCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 5,5,5-trifluoropentyl 4-bromobenzoate?
The InChIKey is OXFNPQJTKMCZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c13-10-5-3-9(4-6-10)11(17)18-8-2-1-7-12(14,15)16/h3-6H,1-2,7-8H2.
What are the key properties of 5,5,5-trifluoropentyl 4-bromobenzoate?
5,5,5-trifluoropentyl 4-bromobenzoate has a molecular weight of 325.12 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoropentyl 4-bromobenzoate is sourced from PubChem (CID 135035645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).