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

C12H7F15O2 — CID 18407409

IUPAC2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid
SMILESCCC(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/C12H7F15O2/c1-2-3(13)7(16,17)9(20,21)11(24,25)12(26,27)10(22,23)8(18,19)4(5(14)15)6(28)29/h3H,2H2,1H3,(H,28,29)
InChIKeySKSSCVOTRHBMGG-UHFFFAOYSA-N
MW468.16 g/mol
LogP5.78
Rot. Bonds9

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

2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid (PubChem CID 18407409) has the molecular formula C12H7F15O2 and a molecular weight of 468.16 g/mol. Its IUPAC name is 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid
PubChem CID18407409
Molecular FormulaC12H7F15O2
Molecular Weight468.16 g/mol
Exact Mass468.02
IUPAC Name2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid
SMILESCCC(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/C12H7F15O2/c1-2-3(13)7(16,17)9(20,21)11(24,25)12(26,27)10(22,23)8(18,19)4(5(14)15)6(28)29/h3H,2H2,1H3,(H,28,29)
InChIKeySKSSCVOTRHBMGG-UHFFFAOYSA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.16
LogP ≤ 55.78
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'}

Analyze 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Perfluoro-3-methylbutyl) ethyl acrylic acid
CID 87259134
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methylidenedecanoic acid
CID 10128141
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-methylideneundecanoic acid
CID 10311353
2-(Difluoromethylidene)heptanoic acid
CID 10845039
5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Hexadecafluoro-2-methylidene-11-(trifluoromethyl)dodecanoic acid
CID 13548437
2-(Difluoromethylidene)hexanoic acid
CID 14489850
3,3,4,4,5,5,6,6-Octafluoro-2-methylideneheptanoic acid
CID 17877931
3,3,4,4,5,5,6,6,7,7,8-Undecafluoro-2-methylideneoctanoic acid
CID 17892915
3,3,4,4,5,5,6,6,7-Nonafluoro-2-methylideneheptanoic acid
CID 17892917
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Heptatriacontafluoro-2-methylidenehenicosanoic acid
CID 17936732
2-(Difluoromethylidene)-3,3,4,4,5,5-hexafluoroheptanoic acid
CID 17943236
2-(Difluoromethylidene)-3,3,4,4,5-pentafluorohexanoic acid
CID 17943238

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid?
The IUPAC name of 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid (CID 18407409) is 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid.
What is the SMILES notation for 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid?
The canonical SMILES for 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid is CCC(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-tridecafluoroundecanoic acid?
The InChIKey is SKSSCVOTRHBMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F15O2/c1-2-3(13)7(16,17)9(20,21)11(24,25)12(26,27)10(22,23)8(18,19)4(5(14)15)6(28)29/h3H,2H2,1H3,(H,28,29).
What are the key properties of 2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid?
2-(difluoromethylidene)-3,3,4,4,5,5,6,6,7,7,8,8,9-tridecafluoroundecanoic acid has a molecular weight of 468.16 g/mol, XLogP of 5.78, 9 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-tridecafluoroundecanoic acid is sourced from PubChem (CID 18407409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).