6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol

C18H20F18O2 — CID 102140386

IUPAC6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol
SMILESOCCCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(CCCO)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F18O2/c19-11(20,7-9(3-1-5-37)13(23,24)25)15(29,30)17(33,34)18(35,36)16(31,32)12(21,22)8-10(4-2-6-38)14(26,27)28/h9-10,37-38H,1-8H2
InChIKeyZXGPIKFGIUIZJD-UHFFFAOYSA-N
MW610.32 g/mol
LogP7.48
Rot. Bonds15

About 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol

6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol (PubChem CID 102140386) has the molecular formula C18H20F18O2 and a molecular weight of 610.32 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol
PubChem CID102140386
Molecular FormulaC18H20F18O2
Molecular Weight610.32 g/mol
Exact Mass610.12
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol
SMILESOCCCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(CCCO)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F18O2/c19-11(20,7-9(3-1-5-37)13(23,24)25)15(29,30)17(33,34)18(35,36)16(31,32)12(21,22)8-10(4-2-6-38)14(26,27)28/h9-10,37-38H,1-8H2
InChIKeyZXGPIKFGIUIZJD-UHFFFAOYSA-N
XLogP7.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.32
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol with MolForge

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Related Compounds

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4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol
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3,3,4,4,5,5,6,6,7,7,9,9,9-tridecafluoro-8-(trifluoromethyl)nonan-1-ol
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane
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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol (CID 102140386) is 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol is OCCCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(CCCO)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol?
The InChIKey is ZXGPIKFGIUIZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F18O2/c19-11(20,7-9(3-1-5-37)13(23,24)25)15(29,30)17(33,34)18(35,36)16(31,32)12(21,22)8-10(4-2-6-38)14(26,27)28/h9-10,37-38H,1-8H2.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol?
6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol has a molecular weight of 610.32 g/mol, XLogP of 7.48, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol is sourced from PubChem (CID 102140386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).