1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane

C8H5F13O — CID 88879973

IUPAC1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane
SMILESCOC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)CF
InChIInChI=1S/C8H5F13O/c1-22-6(15,5(13,14)8(19,20)21)4(12,7(16,17)18)3(10,11)2-9/h2H2,1H3
InChIKeyPJBMPWGUEOITNH-UHFFFAOYSA-N
MW364.10 g/mol
LogP4.37
Rot. Bonds5

About 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane

1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane (PubChem CID 88879973) has the molecular formula C8H5F13O and a molecular weight of 364.10 g/mol. Its IUPAC name is 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane
PubChem CID88879973
Molecular FormulaC8H5F13O
Molecular Weight364.10 g/mol
Exact Mass364.01
IUPAC Name1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane
SMILESCOC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)CF
InChIInChI=1S/C8H5F13O/c1-22-6(15,5(13,14)8(19,20)21)4(12,7(16,17)18)3(10,11)2-9/h2H2,1H3
InChIKeyPJBMPWGUEOITNH-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.10
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane with MolForge

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Related Compounds

3-Ethoxyperfluoro(2-methylhexane)
CID 2782436
4-Ethoxy-1,1,1,2,2,3,3,5,6,6,6-undecafluoro-5-(trifluoromethyl)hexane
CID 178337815
1,1,1,2,2,3,4,5,5,5-Decafluoro-3-methoxy-4-methylpentane
CID 18798723
1,1,1,2,2,3,4,5,6,6,6-Undecafluoro-5-methoxy-3-methyl-4-propan-2-ylhexane
CID 19761923
3-Ethyl-1,1,1,2,2,4,4,5,6,6,6-undecafluoro-5-methoxy-3-methylhexane
CID 19761953
1,1,1,2,3,4,5,5,5-Nonafluoro-2-methoxy-4-methyl-3-propan-2-ylpentane
CID 19761969
1,1,1,2,3,3,4,5,5,5-Decafluoro-2-methoxy-4-methylpentane
CID 20085051
1,1,1,2,3,4,5,5,5-Nonafluoro-2-(2,2,3,3-tetrafluorobutoxy)-4-(trifluoromethyl)pentane
CID 58114484
1,1,1,2,3,4,5,5,5-Nonafluoro-3-(2,2,3,3-tetrafluorobutoxy)-2-(trifluoromethyl)pentane
CID 58114530
2-(2,2-Difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentane
CID 58114558
2-Ethoxy-1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentane
CID 58537757
4-Ethyl-2,2,3,5,5-pentafluoro-3-(trifluoromethoxy)hexane
CID 58731925

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane?
The IUPAC name of 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane (CID 88879973) is 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane is COC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)CF.
What is the InChIKey of 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane?
The InChIKey is PJBMPWGUEOITNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O/c1-22-6(15,5(13,14)8(19,20)21)4(12,7(16,17)18)3(10,11)2-9/h2H2,1H3.
What are the key properties of 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane?
1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane has a molecular weight of 364.10 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,4,5,5,6-decafluoro-3-methoxy-4-(trifluoromethyl)hexane is sourced from PubChem (CID 88879973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).