3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid

C6H4F6O2 — CID 22603725

IUPAC3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2(4(13)14)3(7)5(8,9)6(10,11)12/h3H,1H2,(H,13,14)
InChIKeyIHUGHNLRGOBFTP-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.16
Rot. Bonds3

About 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid

3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid (PubChem CID 22603725) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid
PubChem CID22603725
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2(4(13)14)3(7)5(8,9)6(10,11)12/h3H,1H2,(H,13,14)
InChIKeyIHUGHNLRGOBFTP-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.16
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

4,4,4-Trifluoro-2-methylenebutanoic acid
CID 19784041
2,2-Difluoro-4-methylenepentanedioic acid
CID 66521768
2-(Difluoromethylidene)-4-methylpent-4-enoic acid
CID 123913066
3,3,4,4,4-Pentafluoro-2-methylidenebutanoic acid
CID 11148186
3,3,4,4,5,5,6,6,6-Nonafluoro-2-methylidenehexanoic acid
CID 13913117
3,4,4,5,5,6,6,6-Octafluoro-2-methylidenehexanoic acid
CID 17875850
2-(Difluoromethylidene)-3,3-difluoropentanoic acid
CID 17887791
2-(Difluoromethylidene)-3,3,4,4,5-pentafluorohexanoic acid
CID 17943238
3,4,4,5,6,6-Hexafluoro-2-methylidenehexanoic acid
CID 17992017
5,5,6,6,6-Pentafluoro-2-methylidenehexanoic acid
CID 18398515
5,5,6,6-Tetrafluoro-2-methylidenehexanoic acid
CID 18638019
3,4,4,5-Tetrafluoro-2-methylidene-5-(trifluoromethoxy)pentanoic acid
CID 18668079

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid?
The IUPAC name of 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid (CID 22603725) is 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid.
What is the SMILES notation for 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid?
The canonical SMILES for 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid is C=C(C(=O)O)C(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid?
The InChIKey is IHUGHNLRGOBFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-2(4(13)14)3(7)5(8,9)6(10,11)12/h3H,1H2,(H,13,14).
What are the key properties of 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid?
3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid has a molecular weight of 222.08 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,5-hexafluoro-2-methylidenepentanoic acid is sourced from PubChem (CID 22603725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).