1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane

C12F26O — CID 13450994

IUPAC1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12F26O/c13-1(14,3(17,18)9(27,28)29)7(25,5(21,22)11(33,34)35)39-8(26,6(23,24)12(36,37)38)2(15,16)4(19,20)10(30,31)32
InChIKeyPWTUXLZBTRTOMZ-UHFFFAOYSA-N
MW654.08 g/mol
LogP8.40
Rot. Bonds8

About 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane

1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane (PubChem CID 13450994) has the molecular formula C12F26O and a molecular weight of 654.08 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane
PubChem CID13450994
Molecular FormulaC12F26O
Molecular Weight654.08 g/mol
Exact Mass653.95
IUPAC Name1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12F26O/c13-1(14,3(17,18)9(27,28)29)7(25,5(21,22)11(33,34)35)39-8(26,6(23,24)12(36,37)38)2(15,16)4(19,20)10(30,31)32
InChIKeyPWTUXLZBTRTOMZ-UHFFFAOYSA-N
XLogP8.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.08
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane with MolForge

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Related Compounds

1,1,1,2,2,3,4,5,5,5-decafluoro-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yloxy)-4-(trifluoromethyl)pentane
CID 15124837
3-ethoxy-1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 122391796
CID 175811708
CID 175811708
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
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
1,1,1,2,2,3,3,5,5,5-decafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-4-(trifluoromethyl)pentane
CID 15124844
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
1,1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-heptadecafluoro-7-(1,1,2-trifluoroethoxy)octane
CID 175765305
1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-yl tris(trifluoromethyl) silicate
CID 164522794
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane
CID 11325674

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane?
The IUPAC name of 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane (CID 13450994) is 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane?
The InChIKey is PWTUXLZBTRTOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F26O/c13-1(14,3(17,18)9(27,28)29)7(25,5(21,22)11(33,34)35)39-8(26,6(23,24)12(36,37)38)2(15,16)4(19,20)10(30,31)32.
What are the key properties of 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane?
1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane has a molecular weight of 654.08 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,5,5,6,6,6-tridecafluoro-4-(1,1,1,2,2,3,4,4,5,5,6,6,6-tridecafluorohexan-3-yloxy)hexane is sourced from PubChem (CID 13450994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).