2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate

C12H7BrF8O2 — CID 91728334

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc(Br)c1
InChIInChI=1S/C12H7BrF8O2/c13-7-3-1-2-6(4-7)8(22)23-5-10(16,17)12(20,21)11(18,19)9(14)15/h1-4,9H,5H2
InChIKeyPCXNEAYFCQQGHJ-UHFFFAOYSA-N
MW415.07 g/mol
LogP4.78
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate

2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate (PubChem CID 91728334) has the molecular formula C12H7BrF8O2 and a molecular weight of 415.07 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate
PubChem CID91728334
Molecular FormulaC12H7BrF8O2
Molecular Weight415.07 g/mol
Exact Mass413.95
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc(Br)c1
InChIInChI=1S/C12H7BrF8O2/c13-7-3-1-2-6(4-7)8(22)23-5-10(16,17)12(20,21)11(18,19)9(14)15/h1-4,9H,5H2
InChIKeyPCXNEAYFCQQGHJ-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.07
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate (CID 91728334) is 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc(Br)c1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate?
The InChIKey is PCXNEAYFCQQGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF8O2/c13-7-3-1-2-6(4-7)8(22)23-5-10(16,17)12(20,21)11(18,19)9(14)15/h1-4,9H,5H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate?
2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate has a molecular weight of 415.07 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 3-bromobenzoate is sourced from PubChem (CID 91728334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).