1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane

C12H23F3O2 — CID 59366569

IUPAC1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane
SMILESCC(C)COCCCCCOCCC(F)(F)F
InChIInChI=1S/C12H23F3O2/c1-11(2)10-17-8-5-3-4-7-16-9-6-12(13,14)15/h11H,3-10H2,1-2H3
InChIKeySFGSWJLQIIDNNF-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.80
Rot. Bonds10

About 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane

1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane (PubChem CID 59366569) has the molecular formula C12H23F3O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane.

Molecular Properties

Compound Name1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane
PubChem CID59366569
Molecular FormulaC12H23F3O2
Molecular Weight256.31 g/mol
Exact Mass256.17
IUPAC Name1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane
SMILESCC(C)COCCCCCOCCC(F)(F)F
InChIInChI=1S/C12H23F3O2/c1-11(2)10-17-8-5-3-4-7-16-9-6-12(13,14)15/h11H,3-10H2,1-2H3
InChIKeySFGSWJLQIIDNNF-UHFFFAOYSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.80
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-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane?
The IUPAC name of 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane (CID 59366569) is 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane.
What is the SMILES notation for 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane?
The canonical SMILES for 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane is CC(C)COCCCCCOCCC(F)(F)F.
What is the InChIKey of 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane?
The InChIKey is SFGSWJLQIIDNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O2/c1-11(2)10-17-8-5-3-4-7-16-9-6-12(13,14)15/h11H,3-10H2,1-2H3.
What are the key properties of 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane?
1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane has a molecular weight of 256.31 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)-5-(3,3,3-trifluoropropoxy)pentane is sourced from PubChem (CID 59366569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).