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

C12H22F2O2 — CID 70794063

IUPAC1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane
SMILESCOC1CCC1OCCCC(F)(F)C(C)C
InChIInChI=1S/C12H22F2O2/c1-9(2)12(13,14)7-4-8-16-11-6-5-10(11)15-3/h9-11H,4-8H2,1-3H3
InChIKeyJZZPNIIKYKLKKS-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.25
Rot. Bonds7

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

1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane (PubChem CID 70794063) has the molecular formula C12H22F2O2 and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane.

Molecular Properties

Compound Name1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane
PubChem CID70794063
Molecular FormulaC12H22F2O2
Molecular Weight236.30 g/mol
Exact Mass236.16
IUPAC Name1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane
SMILESCOC1CCC1OCCCC(F)(F)C(C)C
InChIInChI=1S/C12H22F2O2/c1-9(2)12(13,14)7-4-8-16-11-6-5-10(11)15-3/h9-11H,4-8H2,1-3H3
InChIKeyJZZPNIIKYKLKKS-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.25
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-methoxycyclobutane?
The IUPAC name of 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane (CID 70794063) is 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane.
What is the SMILES notation for 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane?
The canonical SMILES for 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane is COC1CCC1OCCCC(F)(F)C(C)C.
What is the InChIKey of 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane?
The InChIKey is JZZPNIIKYKLKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2/c1-9(2)12(13,14)7-4-8-16-11-6-5-10(11)15-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane?
1-(4,4-difluoro-5-methylhexoxy)-2-methoxycyclobutane has a molecular weight of 236.30 g/mol, XLogP of 3.25, 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-methoxycyclobutane is sourced from PubChem (CID 70794063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).