2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid

C10H5F5O4 — CID 88692506

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H5F5O4/c11-4-2(1-3(9(16)17)10(18)19)5(12)7(14)8(15)6(4)13/h3H,1H2,(H,16,17)(H,18,19)
InChIKeyXAUPRXBQBMKYIU-UHFFFAOYSA-N
MW284.14 g/mol
LogP1.71
Rot. Bonds4

About 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid

2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid (PubChem CID 88692506) has the molecular formula C10H5F5O4 and a molecular weight of 284.14 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid
PubChem CID88692506
Molecular FormulaC10H5F5O4
Molecular Weight284.14 g/mol
Exact Mass284.01
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H5F5O4/c11-4-2(1-3(9(16)17)10(18)19)5(12)7(14)8(15)6(4)13/h3H,1H2,(H,16,17)(H,18,19)
InChIKeyXAUPRXBQBMKYIU-UHFFFAOYSA-N
XLogP1.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid (CID 88692506) is 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid is O=C(O)C(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid?
The InChIKey is XAUPRXBQBMKYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O4/c11-4-2(1-3(9(16)17)10(18)19)5(12)7(14)8(15)6(4)13/h3H,1H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid?
2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid has a molecular weight of 284.14 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 88692506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).