1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane

C16H21F13 — CID 140594680

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane
SMILESCCC(C)CC(C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F13/c1-5-9(2)8-10(3,4)6-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,5-8H2,1-4H3
InChIKeyXFSNGUPXTQWZSY-UHFFFAOYSA-N
MW460.32 g/mol
LogP7.97
Rot. Bonds10

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane (PubChem CID 140594680) has the molecular formula C16H21F13 and a molecular weight of 460.32 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane
PubChem CID140594680
Molecular FormulaC16H21F13
Molecular Weight460.32 g/mol
Exact Mass460.14
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane
SMILESCCC(C)CC(C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F13/c1-5-9(2)8-10(3,4)6-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,5-8H2,1-4H3
InChIKeyXFSNGUPXTQWZSY-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methyldecane
CID 58901254
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,11-dimethyl-9-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluoro-2,4-dimethyldodecan-4-yl)oxydodecane
CID 87932263
3,5,5,8-tetramethyldecane
CID 57491683
methyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium
CID 10219307
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19-nonatriacontafluoro-21-methyldocosane
CID 58527537
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-methyltridecane
CID 59685379
2,2,6,6,8-pentamethyldecane
CID 123898761
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
(2R,7S)-5,5,7-trimethylnonan-2-amine
CID 138642965
3-fluoro-3,5-dimethylheptane
CID 123257807
di(butan-2-yloxy)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-methylsilane
CID 87247627
(8R)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
CID 97290812

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane (CID 140594680) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane is CCC(C)CC(C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane?
The InChIKey is XFSNGUPXTQWZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F13/c1-5-9(2)8-10(3,4)6-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9H,5-8H2,1-4H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane has a molecular weight of 460.32 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9,9,11-trimethyltridecane is sourced from PubChem (CID 140594680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).