1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene

C11H16F2O2 — CID 166687043

IUPAC1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene
SMILESCOC1(C)C=CC=C1OCCCC(F)F
InChIInChI=1S/C11H16F2O2/c1-11(14-2)7-3-5-9(11)15-8-4-6-10(12)13/h3,5,7,10H,4,6,8H2,1-2H3
InChIKeyVBXVABUWYYNVID-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.91
Rot. Bonds6

About 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene

1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene (PubChem CID 166687043) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene
PubChem CID166687043
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene
SMILESCOC1(C)C=CC=C1OCCCC(F)F
InChIInChI=1S/C11H16F2O2/c1-11(14-2)7-3-5-9(11)15-8-4-6-10(12)13/h3,5,7,10H,4,6,8H2,1-2H3
InChIKeyVBXVABUWYYNVID-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.91
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-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene?
The IUPAC name of 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene (CID 166687043) is 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene.
What is the SMILES notation for 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene?
The canonical SMILES for 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene is COC1(C)C=CC=C1OCCCC(F)F.
What is the InChIKey of 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene?
The InChIKey is VBXVABUWYYNVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-11(14-2)7-3-5-9(11)15-8-4-6-10(12)13/h3,5,7,10H,4,6,8H2,1-2H3.
What are the key properties of 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene?
1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene has a molecular weight of 218.24 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobutoxy)-5-methoxy-5-methylcyclopenta-1,3-diene is sourced from PubChem (CID 166687043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).