2-(difluoromethylidene)-3,3-difluorohexanoic acid

C7H8F4O2 — CID 22186195

IUPAC2-(difluoromethylidene)-3,3-difluorohexanoic acid
SMILESCCCC(F)(F)C(C(=O)O)=C(F)F
InChIInChI=1S/C7H8F4O2/c1-2-3-7(10,11)4(5(8)9)6(12)13/h2-3H2,1H3,(H,12,13)
InChIKeyNDPWJWUENIYDAI-UHFFFAOYSA-N
MW200.13 g/mol
LogP2.66
Rot. Bonds4

About 2-(difluoromethylidene)-3,3-difluorohexanoic acid

2-(difluoromethylidene)-3,3-difluorohexanoic acid (PubChem CID 22186195) has the molecular formula C7H8F4O2 and a molecular weight of 200.13 g/mol. Its IUPAC name is 2-(difluoromethylidene)-3,3-difluorohexanoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)-3,3-difluorohexanoic acid
PubChem CID22186195
Molecular FormulaC7H8F4O2
Molecular Weight200.13 g/mol
Exact Mass200.05
IUPAC Name2-(difluoromethylidene)-3,3-difluorohexanoic acid
SMILESCCCC(F)(F)C(C(=O)O)=C(F)F
InChIInChI=1S/C7H8F4O2/c1-2-3-7(10,11)4(5(8)9)6(12)13/h2-3H2,1H3,(H,12,13)
InChIKeyNDPWJWUENIYDAI-UHFFFAOYSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.13
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 2-ethenylidene-
CID 352129
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-(Difluoromethylidene)-3,3-difluoropentanoic acid
CID 17887791
2-(Difluoromethylidene)-3,3,4,4,5,5-hexafluoroheptanoic acid
CID 17943236
2-(Difluoromethylidene)-3,3,4,4,5-pentafluorohexanoic acid
CID 17943238
3,4,4,5,6,6-Hexafluoro-2-methylidenehexanoic acid
CID 17992017

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylidene)-3,3-difluorohexanoic acid?
The IUPAC name of 2-(difluoromethylidene)-3,3-difluorohexanoic acid (CID 22186195) is 2-(difluoromethylidene)-3,3-difluorohexanoic acid.
What is the SMILES notation for 2-(difluoromethylidene)-3,3-difluorohexanoic acid?
The canonical SMILES for 2-(difluoromethylidene)-3,3-difluorohexanoic acid is CCCC(F)(F)C(C(=O)O)=C(F)F.
What is the InChIKey of 2-(difluoromethylidene)-3,3-difluorohexanoic acid?
The InChIKey is NDPWJWUENIYDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4O2/c1-2-3-7(10,11)4(5(8)9)6(12)13/h2-3H2,1H3,(H,12,13).
What are the key properties of 2-(difluoromethylidene)-3,3-difluorohexanoic acid?
2-(difluoromethylidene)-3,3-difluorohexanoic acid has a molecular weight of 200.13 g/mol, XLogP of 2.66, 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-difluorohexanoic acid is sourced from PubChem (CID 22186195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).