1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol

C15H20F12O2 — CID 12586974

IUPAC1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol
SMILESOC(CCCCCCCCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F12O2/c16-12(17,18)10(28,13(19,20)21)8-6-4-2-1-3-5-7-9-11(29,14(22,23)24)15(25,26)27/h28-29H,1-9H2
InChIKeyZGFXKBZHRACSJZ-UHFFFAOYSA-N
MW460.30 g/mol
LogP6.21
Rot. Bonds10

About 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol

1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol (PubChem CID 12586974) has the molecular formula C15H20F12O2 and a molecular weight of 460.30 g/mol. Its IUPAC name is 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol.

Molecular Properties

Compound Name1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol
PubChem CID12586974
Molecular FormulaC15H20F12O2
Molecular Weight460.30 g/mol
Exact Mass460.13
IUPAC Name1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol
SMILESOC(CCCCCCCCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F12O2/c16-12(17,18)10(28,13(19,20)21)8-6-4-2-1-3-5-7-9-11(29,14(22,23)24)15(25,26)27/h28-29H,1-9H2
InChIKeyZGFXKBZHRACSJZ-UHFFFAOYSA-N
XLogP6.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.30
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol?
The IUPAC name of 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol (CID 12586974) is 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol.
What is the SMILES notation for 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol?
The canonical SMILES for 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol is OC(CCCCCCCCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol?
The InChIKey is ZGFXKBZHRACSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F12O2/c16-12(17,18)10(28,13(19,20)21)8-6-4-2-1-3-5-7-9-11(29,14(22,23)24)15(25,26)27/h28-29H,1-9H2.
What are the key properties of 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol?
1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol has a molecular weight of 460.30 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,13,13,13-hexafluoro-2,12-bis(trifluoromethyl)tridecane-2,12-diol is sourced from PubChem (CID 12586974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).