3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane

C13H25F3O2 — CID 122631420

IUPAC3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane
SMILESCCCCC(CC)(OCC)C(F)(F)OCCCF
InChIInChI=1S/C13H25F3O2/c1-4-7-9-12(5-2,17-6-3)13(15,16)18-11-8-10-14/h4-11H2,1-3H3
InChIKeyOOLZUAGPARZSNE-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.33
Rot. Bonds11

About 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane

3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane (PubChem CID 122631420) has the molecular formula C13H25F3O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane.

Molecular Properties

Compound Name3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane
PubChem CID122631420
Molecular FormulaC13H25F3O2
Molecular Weight270.33 g/mol
Exact Mass270.18
IUPAC Name3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane
SMILESCCCCC(CC)(OCC)C(F)(F)OCCCF
InChIInChI=1S/C13H25F3O2/c1-4-7-9-12(5-2,17-6-3)13(15,16)18-11-8-10-14/h4-11H2,1-3H3
InChIKeyOOLZUAGPARZSNE-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane?
The IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane (CID 122631420) is 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane.
What is the SMILES notation for 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane?
The canonical SMILES for 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane is CCCCC(CC)(OCC)C(F)(F)OCCCF.
What is the InChIKey of 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane?
The InChIKey is OOLZUAGPARZSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O2/c1-4-7-9-12(5-2,17-6-3)13(15,16)18-11-8-10-14/h4-11H2,1-3H3.
What are the key properties of 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane?
3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane has a molecular weight of 270.33 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(3-fluoropropoxy)methyl]-3-ethoxyheptane is sourced from PubChem (CID 122631420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).