2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid

C11H5F15O2 — CID 18667917

IUPAC2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(=O)O)=C(F)F
InChIInChI=1S/C11H5F15O2/c1-2(12)6(15,16)8(19,20)10(23,24)11(25,26)9(21,22)7(17,18)3(4(13)14)5(27)28/h2H,1H3,(H,27,28)
InChIKeyRUMIKZVOZTZNCL-UHFFFAOYSA-N
MW454.13 g/mol
LogP5.39
Rot. Bonds8

About 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid

2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid (PubChem CID 18667917) has the molecular formula C11H5F15O2 and a molecular weight of 454.13 g/mol. Its IUPAC name is 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid
PubChem CID18667917
Molecular FormulaC11H5F15O2
Molecular Weight454.13 g/mol
Exact Mass454.01
IUPAC Name2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(=O)O)=C(F)F
InChIInChI=1S/C11H5F15O2/c1-2(12)6(15,16)8(19,20)10(23,24)11(25,26)9(21,22)7(17,18)3(4(13)14)5(27)28/h2H,1H3,(H,27,28)
InChIKeyRUMIKZVOZTZNCL-UHFFFAOYSA-N
XLogP5.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.13
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid?
The IUPAC name of 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid (CID 18667917) is 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid.
What is the SMILES notation for 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid?
The canonical SMILES for 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(=O)O)=C(F)F.
What is the InChIKey of 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid?
The InChIKey is RUMIKZVOZTZNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F15O2/c1-2(12)6(15,16)8(19,20)10(23,24)11(25,26)9(21,22)7(17,18)3(4(13)14)5(27)28/h2H,1H3,(H,27,28).
What are the key properties of 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid?
2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid has a molecular weight of 454.13 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluorodecanoic acid is sourced from PubChem (CID 18667917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).