1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane

C14H21F7O — CID 58813222

IUPAC1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane
SMILESCCC1CCC(CCCOCC(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C14H21F7O/c1-2-10-5-6-11(8-10)4-3-7-22-9-12(15,16)13(17,18)14(19,20)21/h10-11H,2-9H2,1H3
InChIKeyMGEBWYCXXJLZNF-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.44
Rot. Bonds8

About 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane

1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane (PubChem CID 58813222) has the molecular formula C14H21F7O and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane.

Molecular Properties

Compound Name1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane
PubChem CID58813222
Molecular FormulaC14H21F7O
Molecular Weight338.31 g/mol
Exact Mass338.15
IUPAC Name1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane
SMILESCCC1CCC(CCCOCC(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C14H21F7O/c1-2-10-5-6-11(8-10)4-3-7-22-9-12(15,16)13(17,18)14(19,20)21/h10-11H,2-9H2,1H3
InChIKeyMGEBWYCXXJLZNF-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane?
The IUPAC name of 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane (CID 58813222) is 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane.
What is the SMILES notation for 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane?
The canonical SMILES for 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane is CCC1CCC(CCCOCC(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane?
The InChIKey is MGEBWYCXXJLZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F7O/c1-2-10-5-6-11(8-10)4-3-7-22-9-12(15,16)13(17,18)14(19,20)21/h10-11H,2-9H2,1H3.
What are the key properties of 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane?
1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane has a molecular weight of 338.31 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane is sourced from PubChem (CID 58813222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).