1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane

C7H4F12O — CID 150078902

IUPAC1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane
SMILESCOC(F)(C(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F12O/c1-20-3(10,2(8)9)4(11,6(14,15)16)5(12,13)7(17,18)19/h2H,1H3
InChIKeyDQVNQJXYVCJSCY-UHFFFAOYSA-N
MW332.08 g/mol
LogP4.03
Rot. Bonds4

About 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane

1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane (PubChem CID 150078902) has the molecular formula C7H4F12O and a molecular weight of 332.08 g/mol. Its IUPAC name is 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane
PubChem CID150078902
Molecular FormulaC7H4F12O
Molecular Weight332.08 g/mol
Exact Mass332.01
IUPAC Name1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane
SMILESCOC(F)(C(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F12O/c1-20-3(10,2(8)9)4(11,6(14,15)16)5(12,13)7(17,18)19/h2H,1H3
InChIKeyDQVNQJXYVCJSCY-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.08
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane (CID 150078902) is 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane is COC(F)(C(F)F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane?
The InChIKey is DQVNQJXYVCJSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12O/c1-20-3(10,2(8)9)4(11,6(14,15)16)5(12,13)7(17,18)19/h2H,1H3.
What are the key properties of 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane?
1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane has a molecular weight of 332.08 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,4,5,5-nonafluoro-4-methoxy-3-(trifluoromethyl)pentane is sourced from PubChem (CID 150078902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).