7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one

C15H18F12O — CID 126630313

IUPAC7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one
SMILESCCC(C)(C)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F12O/c1-5-9(2,3)8(28)6-7-11(16,17)13(20,21)12(18,19)10(4,14(22,23)24)15(25,26)27/h5-7H2,1-4H3
InChIKeyQRFWECFTNDGNHN-UHFFFAOYSA-N
MW442.28 g/mol
LogP6.81
Rot. Bonds8

About 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one

7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one (PubChem CID 126630313) has the molecular formula C15H18F12O and a molecular weight of 442.28 g/mol. Its IUPAC name is 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one.

Molecular Properties

Compound Name7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one
PubChem CID126630313
Molecular FormulaC15H18F12O
Molecular Weight442.28 g/mol
Exact Mass442.12
IUPAC Name7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one
SMILESCCC(C)(C)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F12O/c1-5-9(2,3)8(28)6-7-11(16,17)13(20,21)12(18,19)10(4,14(22,23)24)15(25,26)27/h5-7H2,1-4H3
InChIKeyQRFWECFTNDGNHN-UHFFFAOYSA-N
XLogP6.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one?
The IUPAC name of 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one (CID 126630313) is 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one.
What is the SMILES notation for 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one?
The canonical SMILES for 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one is CCC(C)(C)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one?
The InChIKey is QRFWECFTNDGNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F12O/c1-5-9(2,3)8(28)6-7-11(16,17)13(20,21)12(18,19)10(4,14(22,23)24)15(25,26)27/h5-7H2,1-4H3.
What are the key properties of 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one?
7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one has a molecular weight of 442.28 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,9,9,11,11,11-nonafluoro-3,3,10-trimethyl-10-(trifluoromethyl)undecan-4-one is sourced from PubChem (CID 126630313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).