1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane

C13H24F2O2 — CID 70794068

IUPAC1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane
SMILESCOC1CCCC1OCCCC(F)(F)C(C)C
InChIInChI=1S/C13H24F2O2/c1-10(2)13(14,15)8-5-9-17-12-7-4-6-11(12)16-3/h10-12H,4-9H2,1-3H3
InChIKeyHLRUBERSWJXVFM-UHFFFAOYSA-N
MW250.33 g/mol
LogP3.64
Rot. Bonds7

About 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane

1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane (PubChem CID 70794068) has the molecular formula C13H24F2O2 and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane.

Molecular Properties

Compound Name1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane
PubChem CID70794068
Molecular FormulaC13H24F2O2
Molecular Weight250.33 g/mol
Exact Mass250.17
IUPAC Name1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane
SMILESCOC1CCCC1OCCCC(F)(F)C(C)C
InChIInChI=1S/C13H24F2O2/c1-10(2)13(14,15)8-5-9-17-12-7-4-6-11(12)16-3/h10-12H,4-9H2,1-3H3
InChIKeyHLRUBERSWJXVFM-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 53.64
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 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane?
The IUPAC name of 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane (CID 70794068) is 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane.
What is the SMILES notation for 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane?
The canonical SMILES for 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane is COC1CCCC1OCCCC(F)(F)C(C)C.
What is the InChIKey of 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane?
The InChIKey is HLRUBERSWJXVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2/c1-10(2)13(14,15)8-5-9-17-12-7-4-6-11(12)16-3/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane?
1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane has a molecular weight of 250.33 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclopentane is sourced from PubChem (CID 70794068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).