2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane

C12H18F6O3 — CID 22946640

IUPAC2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane
SMILESCC(COCC1CO1)OCCCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O3/c1-8(5-19-6-9-7-21-9)20-4-2-3-10(11(13,14)15)12(16,17)18/h8-10H,2-7H2,1H3
InChIKeyXNDKJBYMBIAWLN-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.33
Rot. Bonds9

About 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane

2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane (PubChem CID 22946640) has the molecular formula C12H18F6O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane.

Molecular Properties

Compound Name2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane
PubChem CID22946640
Molecular FormulaC12H18F6O3
Molecular Weight324.26 g/mol
Exact Mass324.12
IUPAC Name2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane
SMILESCC(COCC1CO1)OCCCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O3/c1-8(5-19-6-9-7-21-9)20-4-2-3-10(11(13,14)15)12(16,17)18/h8-10H,2-7H2,1H3
InChIKeyXNDKJBYMBIAWLN-UHFFFAOYSA-N
XLogP3.33
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane?
The IUPAC name of 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane (CID 22946640) is 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane.
What is the SMILES notation for 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane?
The canonical SMILES for 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane is CC(COCC1CO1)OCCCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane?
The InChIKey is XNDKJBYMBIAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O3/c1-8(5-19-6-9-7-21-9)20-4-2-3-10(11(13,14)15)12(16,17)18/h8-10H,2-7H2,1H3.
What are the key properties of 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane?
2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane has a molecular weight of 324.26 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]propoxymethyl]oxirane is sourced from PubChem (CID 22946640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).