(4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H6ClF7O2 — CID 580469

IUPAC(4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6ClF7O2/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKeyIEZDKPJYXHQICE-UHFFFAOYSA-N
MW338.61 g/mol
LogP4.22
Rot. Bonds4

About (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

(4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 580469) has the molecular formula C11H6ClF7O2 and a molecular weight of 338.61 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID580469
Molecular FormulaC11H6ClF7O2
Molecular Weight338.61 g/mol
Exact Mass337.99
IUPAC Name(4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6ClF7O2/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2
InChIKeyIEZDKPJYXHQICE-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
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 (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 580469) is (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCc1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is IEZDKPJYXHQICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF7O2/c12-7-3-1-6(2-4-7)5-21-8(20)9(13,14)10(15,16)11(17,18)19/h1-4H,5H2.
What are the key properties of (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 338.61 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 580469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).