3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid

C4HCl5F2O2 — CID 154364523

IUPAC3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid
SMILESO=C(O)C(F)(F)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl5F2O2/c5-3(6,4(7,8)9)2(10,11)1(12)13/h(H,12,13)
InChIKeyOLTUHHQALPJLOF-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.25
Rot. Bonds2

About 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid

3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid (PubChem CID 154364523) has the molecular formula C4HCl5F2O2 and a molecular weight of 296.31 g/mol. Its IUPAC name is 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid
PubChem CID154364523
Molecular FormulaC4HCl5F2O2
Molecular Weight296.31 g/mol
Exact Mass293.84
IUPAC Name3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid
SMILESO=C(O)C(F)(F)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl5F2O2/c5-3(6,4(7,8)9)2(10,11)1(12)13/h(H,12,13)
InChIKeyOLTUHHQALPJLOF-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.25
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

CID 87918969
CID 87918969
2,2-dichloro-2-fluoroacetic acid;silver
CID 88843250
magnesium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173148717
lithium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173193324
3,3,3-trichloro-2,2-dihydroxypropanoic acid
CID 2723815
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201
Pentafluoropropanoic acid sodium
CID 71650614
3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid
CID 165364716
3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-docosafluorododecanoic acid
CID 165364662
trichloromethylsilane;2,2,2-trifluoroacetic acid
CID 174914882
strontium;hydride;2,2,3,3,3-pentafluoropropanoic acid
CID 173226742
2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 10773173

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid?
The IUPAC name of 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid (CID 154364523) is 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid.
What is the SMILES notation for 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid?
The canonical SMILES for 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid is O=C(O)C(F)(F)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid?
The InChIKey is OLTUHHQALPJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl5F2O2/c5-3(6,4(7,8)9)2(10,11)1(12)13/h(H,12,13).
What are the key properties of 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid?
3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid has a molecular weight of 296.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid is sourced from PubChem (CID 154364523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).