2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid

C9H8F8O2 — CID 18369740

IUPAC2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid
SMILESCCCC(F)(F)C(F)(F)C(F)(F)C(C(=O)O)=C(F)F
InChIInChI=1S/C9H8F8O2/c1-2-3-7(12,13)9(16,17)8(14,15)4(5(10)11)6(18)19/h2-3H2,1H3,(H,18,19)
InChIKeyBYWPSMQELKWPBW-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.93
Rot. Bonds6

About 2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid

2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid (PubChem CID 18369740) has the molecular formula C9H8F8O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid
PubChem CID18369740
Molecular FormulaC9H8F8O2
Molecular Weight300.15 g/mol
Exact Mass300.04
IUPAC Name2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid
SMILESCCCC(F)(F)C(F)(F)C(F)(F)C(C(=O)O)=C(F)F
InChIInChI=1S/C9H8F8O2/c1-2-3-7(12,13)9(16,17)8(14,15)4(5(10)11)6(18)19/h2-3H2,1H3,(H,18,19)
InChIKeyBYWPSMQELKWPBW-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.93
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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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-hexafluorooctanoic acid?
The IUPAC name of 2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid (CID 18369740) is 2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid.
What is the SMILES notation for 2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid?
The canonical SMILES for 2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid is CCCC(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-hexafluorooctanoic acid?
The InChIKey is BYWPSMQELKWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F8O2/c1-2-3-7(12,13)9(16,17)8(14,15)4(5(10)11)6(18)19/h2-3H2,1H3,(H,18,19).
What are the key properties of 2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid?
2-(difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid has a molecular weight of 300.15 g/mol, XLogP of 3.93, 6 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-hexafluorooctanoic acid is sourced from PubChem (CID 18369740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).