2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate

C11H6ClF7O2 — CID 91716685

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C11H6ClF7O2/c12-7-4-2-1-3-6(7)8(20)21-5-9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKeyUFOFFRAJRMRAGX-UHFFFAOYSA-N
MW338.61 g/mol
LogP4.33
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate

2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate (PubChem CID 91716685) has the molecular formula C11H6ClF7O2 and a molecular weight of 338.61 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate
PubChem CID91716685
Molecular FormulaC11H6ClF7O2
Molecular Weight338.61 g/mol
Exact Mass337.99
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C11H6ClF7O2/c12-7-4-2-1-3-6(7)8(20)21-5-9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKeyUFOFFRAJRMRAGX-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.61
LogP ≤ 54.33
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 2-chlorobenzoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate (CID 91716685) is 2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate?
The InChIKey is UFOFFRAJRMRAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF7O2/c12-7-4-2-1-3-6(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 2-chlorobenzoate?
2,2,3,3,4,4,4-heptafluorobutyl 2-chlorobenzoate has a molecular weight of 338.61 g/mol, XLogP of 4.33, 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 2-chlorobenzoate is sourced from PubChem (CID 91716685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).