4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

C10H5F7O2 — CID 170903379

IUPAC4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESO=C(O)CCC(F)(F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F7O2/c11-5-4(10(16,17)2-1-3(18)19)6(12)8(14)9(15)7(5)13/h1-2H2,(H,18,19)
InChIKeyCPDKZFMGPMDKOQ-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.34
Rot. Bonds4

About 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid

4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (PubChem CID 170903379) has the molecular formula C10H5F7O2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
PubChem CID170903379
Molecular FormulaC10H5F7O2
Molecular Weight290.13 g/mol
Exact Mass290.02
IUPAC Name4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
SMILESO=C(O)CCC(F)(F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F7O2/c11-5-4(10(16,17)2-1-3(18)19)6(12)8(14)9(15)7(5)13/h1-2H2,(H,18,19)
InChIKeyCPDKZFMGPMDKOQ-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The IUPAC name of 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid (CID 170903379) is 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is O=C(O)CCC(F)(F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
The InChIKey is CPDKZFMGPMDKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F7O2/c11-5-4(10(16,17)2-1-3(18)19)6(12)8(14)9(15)7(5)13/h1-2H2,(H,18,19).
What are the key properties of 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid?
4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid has a molecular weight of 290.13 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid is sourced from PubChem (CID 170903379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).