1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane

C14H17F13 — CID 58100020

IUPAC1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane
SMILESCC(C)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F13/c1-8(2)3-9(15,16)4-10(17,18)5-11(19,20)6-12(21,22)7-13(23,24)14(25,26)27/h8H,3-7H2,1-2H3
InChIKeyMSNQIKHUGLCFMC-UHFFFAOYSA-N
MW432.26 g/mol
LogP7.33
Rot. Bonds10

About 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane

1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane (PubChem CID 58100020) has the molecular formula C14H17F13 and a molecular weight of 432.26 g/mol. Its IUPAC name is 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane.

Molecular Properties

Compound Name1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane
PubChem CID58100020
Molecular FormulaC14H17F13
Molecular Weight432.26 g/mol
Exact Mass432.11
IUPAC Name1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane
SMILESCC(C)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F13/c1-8(2)3-9(15,16)4-10(17,18)5-11(19,20)6-12(21,22)7-13(23,24)14(25,26)27/h8H,3-7H2,1-2H3
InChIKeyMSNQIKHUGLCFMC-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.26
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane?
The IUPAC name of 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane (CID 58100020) is 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane.
What is the SMILES notation for 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane?
The canonical SMILES for 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane is CC(C)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane?
The InChIKey is MSNQIKHUGLCFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F13/c1-8(2)3-9(15,16)4-10(17,18)5-11(19,20)6-12(21,22)7-13(23,24)14(25,26)27/h8H,3-7H2,1-2H3.
What are the key properties of 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane?
1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane has a molecular weight of 432.26 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane is sourced from PubChem (CID 58100020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).