(2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H5Cl2F7O2 — CID 91723366

IUPAC(2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1c(Cl)cccc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5Cl2F7O2/c12-6-2-1-3-7(13)5(6)4-22-8(21)9(14,15)10(16,17)11(18,19)20/h1-3H,4H2
InChIKeyZVDPTEHWNOCIEA-UHFFFAOYSA-N
MW373.05 g/mol
LogP4.87
Rot. Bonds4

About (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

(2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91723366) has the molecular formula C11H5Cl2F7O2 and a molecular weight of 373.05 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91723366
Molecular FormulaC11H5Cl2F7O2
Molecular Weight373.05 g/mol
Exact Mass371.96
IUPAC Name(2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCc1c(Cl)cccc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5Cl2F7O2/c12-6-2-1-3-7(13)5(6)4-22-8(21)9(14,15)10(16,17)11(18,19)20/h1-3H,4H2
InChIKeyZVDPTEHWNOCIEA-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 54.87
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 (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91723366) is (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCc1c(Cl)cccc1Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZVDPTEHWNOCIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F7O2/c12-6-2-1-3-7(13)5(6)4-22-8(21)9(14,15)10(16,17)11(18,19)20/h1-3H,4H2.
What are the key properties of (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 373.05 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91723366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).