1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane

C9H9F11O2 — CID 58913817

IUPAC1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane
SMILESFCCC(CF)C(F)(F)OC(OC(F)(F)F)C(F)(F)C(F)F
InChIInChI=1S/C9H9F11O2/c10-2-1-4(3-11)8(16,17)21-6(22-9(18,19)20)7(14,15)5(12)13/h4-6H,1-3H2
InChIKeyXXCDQRBZFVROGN-UHFFFAOYSA-N
MW358.15 g/mol
LogP4.30
Rot. Bonds9

About 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane

1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane (PubChem CID 58913817) has the molecular formula C9H9F11O2 and a molecular weight of 358.15 g/mol. Its IUPAC name is 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane.

Molecular Properties

Compound Name1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane
PubChem CID58913817
Molecular FormulaC9H9F11O2
Molecular Weight358.15 g/mol
Exact Mass358.04
IUPAC Name1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane
SMILESFCCC(CF)C(F)(F)OC(OC(F)(F)F)C(F)(F)C(F)F
InChIInChI=1S/C9H9F11O2/c10-2-1-4(3-11)8(16,17)21-6(22-9(18,19)20)7(14,15)5(12)13/h4-6H,1-3H2
InChIKeyXXCDQRBZFVROGN-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane?
The IUPAC name of 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane (CID 58913817) is 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane.
What is the SMILES notation for 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane?
The canonical SMILES for 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane is FCCC(CF)C(F)(F)OC(OC(F)(F)F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane?
The InChIKey is XXCDQRBZFVROGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F11O2/c10-2-1-4(3-11)8(16,17)21-6(22-9(18,19)20)7(14,15)5(12)13/h4-6H,1-3H2.
What are the key properties of 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane?
1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane has a molecular weight of 358.15 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trifluoro-2-(fluoromethyl)-1-[2,2,3,3-tetrafluoro-1-(trifluoromethoxy)propoxy]butane is sourced from PubChem (CID 58913817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).