1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane

C9H7F13 — CID 173149555

IUPAC1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane
SMILESCC(C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C9H7F13/c1-3(4(11)12)6(15,16)8(19,20)9(21,22)7(17,18)5(13,14)2-10/h3-4H,2H2,1H3
InChIKeyMIXFVZFMTNEABK-UHFFFAOYSA-N
MW362.13 g/mol
LogP5.03
Rot. Bonds7

About 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane

1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane (PubChem CID 173149555) has the molecular formula C9H7F13 and a molecular weight of 362.13 g/mol. Its IUPAC name is 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane.

Molecular Properties

Compound Name1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane
PubChem CID173149555
Molecular FormulaC9H7F13
Molecular Weight362.13 g/mol
Exact Mass362.03
IUPAC Name1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane
SMILESCC(C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C9H7F13/c1-3(4(11)12)6(15,16)8(19,20)9(21,22)7(17,18)5(13,14)2-10/h3-4H,2H2,1H3
InChIKeyMIXFVZFMTNEABK-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.13
LogP ≤ 55.03
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 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane?
The IUPAC name of 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane (CID 173149555) is 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane.
What is the SMILES notation for 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane?
The canonical SMILES for 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane is CC(C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane?
The InChIKey is MIXFVZFMTNEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13/c1-3(4(11)12)6(15,16)8(19,20)9(21,22)7(17,18)5(13,14)2-10/h3-4H,2H2,1H3.
What are the key properties of 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane?
1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane has a molecular weight of 362.13 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,4,4,5,5,6,6,7,7,8-tridecafluoro-2-methyloctane is sourced from PubChem (CID 173149555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).