4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol

C12H11F13O2 — CID 19097009

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol
SMILESOC1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1O
InChIInChI=1S/C12H11F13O2/c13-7(14,4-1-2-5(26)6(27)3-4)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4-6,26-27H,1-3H2
InChIKeyQQYVMKIZDLWXMM-UHFFFAOYSA-N
MW434.19 g/mol
LogP4.25
Rot. Bonds5

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol

4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol (PubChem CID 19097009) has the molecular formula C12H11F13O2 and a molecular weight of 434.19 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol
PubChem CID19097009
Molecular FormulaC12H11F13O2
Molecular Weight434.19 g/mol
Exact Mass434.06
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol
SMILESOC1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1O
InChIInChI=1S/C12H11F13O2/c13-7(14,4-1-2-5(26)6(27)3-4)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4-6,26-27H,1-3H2
InChIKeyQQYVMKIZDLWXMM-UHFFFAOYSA-N
XLogP4.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.19
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol (CID 19097009) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol is OC1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1O.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol?
The InChIKey is QQYVMKIZDLWXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13O2/c13-7(14,4-1-2-5(26)6(27)3-4)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4-6,26-27H,1-3H2.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol?
4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol has a molecular weight of 434.19 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1,2-diol is sourced from PubChem (CID 19097009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).