2,4-dichloro-4,4-difluorobutanoic acid

C4H4Cl2F2O2 — CID 131101651

IUPAC2,4-dichloro-4,4-difluorobutanoic acid
SMILESO=C(O)C(Cl)CC(F)(F)Cl
InChIInChI=1S/C4H4Cl2F2O2/c5-2(3(9)10)1-4(6,7)8/h2H,1H2,(H,9,10)
InChIKeyZAFAGFNAIYRIEO-UHFFFAOYSA-N
MW192.98 g/mol
LogP1.90
Rot. Bonds3

About 2,4-dichloro-4,4-difluorobutanoic acid

2,4-dichloro-4,4-difluorobutanoic acid (PubChem CID 131101651) has the molecular formula C4H4Cl2F2O2 and a molecular weight of 192.98 g/mol. Its IUPAC name is 2,4-dichloro-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name2,4-dichloro-4,4-difluorobutanoic acid
PubChem CID131101651
Molecular FormulaC4H4Cl2F2O2
Molecular Weight192.98 g/mol
Exact Mass191.96
IUPAC Name2,4-dichloro-4,4-difluorobutanoic acid
SMILESO=C(O)C(Cl)CC(F)(F)Cl
InChIInChI=1S/C4H4Cl2F2O2/c5-2(3(9)10)1-4(6,7)8/h2H,1H2,(H,9,10)
InChIKeyZAFAGFNAIYRIEO-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.98
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-4,4-difluoro-2-methylbutanoic acid
CID 174293219
2-(2-bromo-4-chloro-4,4-difluorobutyl)propanedioic acid
CID 19082448
3,5,5-trichloro-6,6,6-trifluorohexanoic acid
CID 20523995
2,5,5-trichloropentanoic acid
CID 101279897
(2R)-2-amino-3-(1-chloro-2,2,2-trifluoroethyl)sulfanylpropanoic acid
CID 90711804
4,4,4-trifluoro-2-phenylbutanoic acid
CID 59415192
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
azanium 3-chloro-4-hydroxy-4-oxobutanoate
CID 88769059
(2S)-5-bromo-4,4-difluoro-2-hydroxypentanoic acid
CID 12996364
acetic acid;2,4,4,6-tetrachloroheptane-1,7-diol
CID 71341022
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanoic acid
CID 170873830
2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid
CID 88718254

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-4,4-difluorobutanoic acid?
The IUPAC name of 2,4-dichloro-4,4-difluorobutanoic acid (CID 131101651) is 2,4-dichloro-4,4-difluorobutanoic acid.
What is the SMILES notation for 2,4-dichloro-4,4-difluorobutanoic acid?
The canonical SMILES for 2,4-dichloro-4,4-difluorobutanoic acid is O=C(O)C(Cl)CC(F)(F)Cl.
What is the InChIKey of 2,4-dichloro-4,4-difluorobutanoic acid?
The InChIKey is ZAFAGFNAIYRIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2F2O2/c5-2(3(9)10)1-4(6,7)8/h2H,1H2,(H,9,10).
What are the key properties of 2,4-dichloro-4,4-difluorobutanoic acid?
2,4-dichloro-4,4-difluorobutanoic acid has a molecular weight of 192.98 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-4,4-difluorobutanoic acid is sourced from PubChem (CID 131101651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).