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

C13H24F2O2 — CID 70794096

IUPAC1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane
SMILESCCOC1CCC1OCCCC(F)(F)C(C)C
InChIInChI=1S/C13H24F2O2/c1-4-16-11-6-7-12(11)17-9-5-8-13(14,15)10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyNPAYZRRAMRYAQH-UHFFFAOYSA-N
MW250.33 g/mol
LogP3.64
Rot. Bonds8

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

1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane (PubChem CID 70794096) 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-ethoxycyclobutane.

Molecular Properties

Compound Name1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane
PubChem CID70794096
Molecular FormulaC13H24F2O2
Molecular Weight250.33 g/mol
Exact Mass250.17
IUPAC Name1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane
SMILESCCOC1CCC1OCCCC(F)(F)C(C)C
InChIInChI=1S/C13H24F2O2/c1-4-16-11-6-7-12(11)17-9-5-8-13(14,15)10(2)3/h10-12H,4-9H2,1-3H3
InChIKeyNPAYZRRAMRYAQH-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

CID 70791124
CID 70791124
CID 70791130
CID 70791130
CID 70794063
CID 70794063
CID 70794067
CID 70794067
CID 70794077
CID 70794077
CID 70794081
CID 70794081
CID 88972551
CID 88972551
CID 88975412
CID 88975412
CID 89929508
CID 89929508
CID 89929510
CID 89929510
CID 117825144
CID 117825144
CID 121290553
CID 121290553

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane?
The IUPAC name of 1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane (CID 70794096) is 1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane.
What is the SMILES notation for 1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane?
The canonical SMILES for 1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane is CCOC1CCC1OCCCC(F)(F)C(C)C.
What is the InChIKey of 1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane?
The InChIKey is NPAYZRRAMRYAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2/c1-4-16-11-6-7-12(11)17-9-5-8-13(14,15)10(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane?
1-(4,4-difluoro-5-methylhexoxy)-2-ethoxycyclobutane has a molecular weight of 250.33 g/mol, XLogP of 3.64, 8 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-ethoxycyclobutane is sourced from PubChem (CID 70794096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).