(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C13H13BrF4O5 — CID 59623058

IUPAC(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)Br)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C13H13BrF4O5/c14-13(17,18)12(15,16)1-2-22-10(20)6-4-3-5-7(6)11(21)23-9(5)8(4)19/h4-9,19H,1-3H2
InChIKeyMWVOMQBWZBPILF-UHFFFAOYSA-N
MW405.14 g/mol
LogP1.71
Rot. Bonds5

About (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59623058) has the molecular formula C13H13BrF4O5 and a molecular weight of 405.14 g/mol. Its IUPAC name is (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59623058
Molecular FormulaC13H13BrF4O5
Molecular Weight405.14 g/mol
Exact Mass403.99
IUPAC Name(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)Br)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C13H13BrF4O5/c14-13(17,18)12(15,16)1-2-22-10(20)6-4-3-5-7(6)11(21)23-9(5)8(4)19/h4-9,19H,1-3H2
InChIKeyMWVOMQBWZBPILF-UHFFFAOYSA-N
XLogP1.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.14
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59623058) is (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OCCC(F)(F)C(F)(F)Br)C1C2CC3C(OC(=O)C31)C2O.
What is the InChIKey of (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is MWVOMQBWZBPILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF4O5/c14-13(17,18)12(15,16)1-2-22-10(20)6-4-3-5-7(6)11(21)23-9(5)8(4)19/h4-9,19H,1-3H2.
What are the key properties of (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 405.14 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59623058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).