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

C14H13F13O2 — CID 71320866

IUPACmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H13F13O2/c1-29-8(28)6-2-4-7(5-3-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-7H,2-5H2,1H3
InChIKeyZCZKRXXSTCAKRS-UHFFFAOYSA-N
MW460.23 g/mol
LogP5.70
Rot. Bonds6

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

methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate (PubChem CID 71320866) has the molecular formula C14H13F13O2 and a molecular weight of 460.23 g/mol. Its IUPAC name is methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
PubChem CID71320866
Molecular FormulaC14H13F13O2
Molecular Weight460.23 g/mol
Exact Mass460.07
IUPAC Namemethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C14H13F13O2/c1-29-8(28)6-2-4-7(5-3-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-7H,2-5H2,1H3
InChIKeyZCZKRXXSTCAKRS-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.23
LogP ≤ 55.70
H-Bond Donors ≤ 50
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 methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate (CID 71320866) is methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZCZKRXXSTCAKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F13O2/c1-29-8(28)6-2-4-7(5-3-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate?
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate has a molecular weight of 460.23 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 71320866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).