ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate

C15H15F7O3 — CID 156764576

IUPACethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate
SMILESCCOC(=O)c1ccc(C(CC(F)(F)C(F)(F)C(F)(F)F)OC)cc1
InChIInChI=1S/C15H15F7O3/c1-3-25-12(23)10-6-4-9(5-7-10)11(24-2)8-13(16,17)14(18,19)15(20,21)22/h4-7,11H,3,8H2,1-2H3
InChIKeyNTSDICAMEKDOGX-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.77
Rot. Bonds7

About ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate

ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate (PubChem CID 156764576) has the molecular formula C15H15F7O3 and a molecular weight of 376.27 g/mol. Its IUPAC name is ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate
PubChem CID156764576
Molecular FormulaC15H15F7O3
Molecular Weight376.27 g/mol
Exact Mass376.09
IUPAC Nameethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate
SMILESCCOC(=O)c1ccc(C(CC(F)(F)C(F)(F)C(F)(F)F)OC)cc1
InChIInChI=1S/C15H15F7O3/c1-3-25-12(23)10-6-4-9(5-7-10)11(24-2)8-13(16,17)14(18,19)15(20,21)22/h4-7,11H,3,8H2,1-2H3
InChIKeyNTSDICAMEKDOGX-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate?
The IUPAC name of ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate (CID 156764576) is ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate.
What is the SMILES notation for ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate?
The canonical SMILES for ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate is CCOC(=O)c1ccc(C(CC(F)(F)C(F)(F)C(F)(F)F)OC)cc1.
What is the InChIKey of ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate?
The InChIKey is NTSDICAMEKDOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F7O3/c1-3-25-12(23)10-6-4-9(5-7-10)11(24-2)8-13(16,17)14(18,19)15(20,21)22/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate?
ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate has a molecular weight of 376.27 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate is sourced from PubChem (CID 156764576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).