9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane

C18H36F2O2 — CID 54287764

IUPAC9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane
SMILESCC(F)CCOCCCCCCC(C)CCOCCCCF
InChIInChI=1S/C18H36F2O2/c1-17(10-15-21-14-8-6-12-19)9-5-3-4-7-13-22-16-11-18(2)20/h17-18H,3-16H2,1-2H3
InChIKeyQLCXCEOIVAGIIK-UHFFFAOYSA-N
MW322.48 g/mol
LogP5.49
Rot. Bonds17

About 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane

9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane (PubChem CID 54287764) has the molecular formula C18H36F2O2 and a molecular weight of 322.48 g/mol. Its IUPAC name is 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane.

Molecular Properties

Compound Name9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane
PubChem CID54287764
Molecular FormulaC18H36F2O2
Molecular Weight322.48 g/mol
Exact Mass322.27
IUPAC Name9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane
SMILESCC(F)CCOCCCCCCC(C)CCOCCCCF
InChIInChI=1S/C18H36F2O2/c1-17(10-15-21-14-8-6-12-19)9-5-3-4-7-13-22-16-11-18(2)20/h17-18H,3-16H2,1-2H3
InChIKeyQLCXCEOIVAGIIK-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.49
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 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane?
The IUPAC name of 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane (CID 54287764) is 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane.
What is the SMILES notation for 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane?
The canonical SMILES for 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane is CC(F)CCOCCCCCCC(C)CCOCCCCF.
What is the InChIKey of 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane?
The InChIKey is QLCXCEOIVAGIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F2O2/c1-17(10-15-21-14-8-6-12-19)9-5-3-4-7-13-22-16-11-18(2)20/h17-18H,3-16H2,1-2H3.
What are the key properties of 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane?
9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane has a molecular weight of 322.48 g/mol, XLogP of 5.49, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane is sourced from PubChem (CID 54287764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).