5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane

C12H6F20O — CID 155147348

IUPAC5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane
SMILESCC(F)(OC(C)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F20O/c1-3(13,5(15,16)7(19,20)9(23,24)11(27,28)29)33-4(2,14)6(17,18)8(21,22)10(25,26)12(30,31)32/h1-2H3
InChIKeyMQSOLXIZVHXGAM-UHFFFAOYSA-N
MW546.14 g/mol
LogP7.31
Rot. Bonds8

About 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane

5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane (PubChem CID 155147348) has the molecular formula C12H6F20O and a molecular weight of 546.14 g/mol. Its IUPAC name is 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane.

Molecular Properties

Compound Name5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane
PubChem CID155147348
Molecular FormulaC12H6F20O
Molecular Weight546.14 g/mol
Exact Mass546.01
IUPAC Name5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane
SMILESCC(F)(OC(C)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F20O/c1-3(13,5(15,16)7(19,20)9(23,24)11(27,28)29)33-4(2,14)6(17,18)8(21,22)10(25,26)12(30,31)32/h1-2H3
InChIKeyMQSOLXIZVHXGAM-UHFFFAOYSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4-nonafluoro-5,5-dimethylhexane
CID 129191399
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluorodecane
CID 22600357
1,1,1,2,2,3,3,4,4,5,5,6-dodecafluoro-6-propoxyheptane
CID 87689733
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-2-methylnonan-2-amine
CID 87970536
1,1,1,2,2,3,3-heptafluoro-3-(1,1,1,2-tetrafluoropropan-2-yloxy)propane
CID 59685373
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol
CID 14007658
1,1,2,2,3,3,4,4-octafluoro-1-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentane
CID 173336880
2,3,3,4,4,4-hexafluorobutan-2-yl hypoiodite
CID 122591444

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane?
The IUPAC name of 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane (CID 155147348) is 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane.
What is the SMILES notation for 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane?
The canonical SMILES for 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane is CC(F)(OC(C)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane?
The InChIKey is MQSOLXIZVHXGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F20O/c1-3(13,5(15,16)7(19,20)9(23,24)11(27,28)29)33-4(2,14)6(17,18)8(21,22)10(25,26)12(30,31)32/h1-2H3.
What are the key properties of 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane?
5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane has a molecular weight of 546.14 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane is sourced from PubChem (CID 155147348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).