2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate

C11H6BrF7O2 — CID 91728331

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H6BrF7O2/c12-7-3-1-6(2-4-7)8(20)21-5-9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKeyHHBYLNANMUIAQB-UHFFFAOYSA-N
MW383.06 g/mol
LogP4.44
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate

2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate (PubChem CID 91728331) has the molecular formula C11H6BrF7O2 and a molecular weight of 383.06 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate
PubChem CID91728331
Molecular FormulaC11H6BrF7O2
Molecular Weight383.06 g/mol
Exact Mass381.94
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H6BrF7O2/c12-7-3-1-6(2-4-7)8(20)21-5-9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKeyHHBYLNANMUIAQB-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.06
LogP ≤ 54.44
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 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate (CID 91728331) is 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate?
The InChIKey is HHBYLNANMUIAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF7O2/c12-7-3-1-6(2-4-7)8(20)21-5-9(13,14)10(15,16)11(17,18)19/h1-4H,5H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate?
2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate has a molecular weight of 383.06 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 4-bromobenzoate is sourced from PubChem (CID 91728331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).