1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene

C13H20F2O2 — CID 155038613

IUPAC1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene
SMILESCC(C)COCCOC1=C(F)CC(C)C=C1F
InChIInChI=1S/C13H20F2O2/c1-9(2)8-16-4-5-17-13-11(14)6-10(3)7-12(13)15/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyFOMRIYUAXQKXAW-UHFFFAOYSA-N
MW246.30 g/mol
LogP3.75
Rot. Bonds6

About 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene

1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene (PubChem CID 155038613) has the molecular formula C13H20F2O2 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene
PubChem CID155038613
Molecular FormulaC13H20F2O2
Molecular Weight246.30 g/mol
Exact Mass246.14
IUPAC Name1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene
SMILESCC(C)COCCOC1=C(F)CC(C)C=C1F
InChIInChI=1S/C13H20F2O2/c1-9(2)8-16-4-5-17-13-11(14)6-10(3)7-12(13)15/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyFOMRIYUAXQKXAW-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 53.75
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 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene?
The IUPAC name of 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene (CID 155038613) is 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene?
The canonical SMILES for 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene is CC(C)COCCOC1=C(F)CC(C)C=C1F.
What is the InChIKey of 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene?
The InChIKey is FOMRIYUAXQKXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O2/c1-9(2)8-16-4-5-17-13-11(14)6-10(3)7-12(13)15/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene?
1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene has a molecular weight of 246.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methyl-2-[2-(2-methylpropoxy)ethoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 155038613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).