2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid

C7H7F5O2 — CID 54349858

IUPAC2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid
SMILESCCC(F)C(F)(F)C(C(=O)O)=C(F)F
InChIInChI=1S/C7H7F5O2/c1-2-3(8)7(11,12)4(5(9)10)6(13)14/h3H,2H2,1H3,(H,13,14)
InChIKeyUEYQAXUAPCFHBH-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.61
Rot. Bonds4

About 2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid

2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid (PubChem CID 54349858) has the molecular formula C7H7F5O2 and a molecular weight of 218.12 g/mol. Its IUPAC name is 2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid
PubChem CID54349858
Molecular FormulaC7H7F5O2
Molecular Weight218.12 g/mol
Exact Mass218.04
IUPAC Name2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid
SMILESCCC(F)C(F)(F)C(C(=O)O)=C(F)F
InChIInChI=1S/C7H7F5O2/c1-2-3(8)7(11,12)4(5(9)10)6(13)14/h3H,2H2,1H3,(H,13,14)
InChIKeyUEYQAXUAPCFHBH-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(difluoromethylidene)-3,3,4-trifluorohexanoic 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

6,6-Difluoro-5-methylhex-5-enoic acid
CID 57048281
2-(Difluoromethylidene)-4-methylpent-4-enoic acid
CID 123913066
2-(Difluoromethylidene)heptanoic acid
CID 10845039
3,3,4,4,5,5,6,6,6-Nonafluoro-2-methylidenehexanoic acid
CID 13913117
2-(Difluoromethylidene)hexanoic acid
CID 14489850
3,4,4,5,5,6,6,6-Octafluoro-2-methylidenehexanoic acid
CID 17875850
3,3,4,4,5,5,6,6-Octafluoro-2-methylideneheptanoic acid
CID 17877931
2-(1,2,2,3-Tetrafluorocyclobutyl)prop-2-enoic acid
CID 17883227
2-(Difluoromethylidene)-3,3-difluoropentanoic acid
CID 17887791
3,3,4,4,5,5,6,6,7-Nonafluoro-2-methylideneheptanoic acid
CID 17892917
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-trifluorohexanoic acid?
The IUPAC name of 2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid (CID 54349858) is 2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid.
What is the SMILES notation for 2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid?
The canonical SMILES for 2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid is CCC(F)C(F)(F)C(C(=O)O)=C(F)F.
What is the InChIKey of 2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid?
The InChIKey is UEYQAXUAPCFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O2/c1-2-3(8)7(11,12)4(5(9)10)6(13)14/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid?
2-(difluoromethylidene)-3,3,4-trifluorohexanoic acid has a molecular weight of 218.12 g/mol, XLogP of 2.61, 4 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-trifluorohexanoic acid is sourced from PubChem (CID 54349858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).