2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid

C14H2F10O2 — CID 12571911

IUPAC2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid
SMILESO=C(O)C(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H2F10O2/c15-4-2(5(16)9(20)12(23)8(4)19)1(14(25)26)3-6(17)10(21)13(24)11(22)7(3)18/h1H,(H,25,26)
InChIKeyMHBDIFZKHLWSDJ-UHFFFAOYSA-N
MW392.15 g/mol
LogP4.29
Rot. Bonds3

About 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid

2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid (PubChem CID 12571911) has the molecular formula C14H2F10O2 and a molecular weight of 392.15 g/mol. Its IUPAC name is 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid.

Molecular Properties

Compound Name2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid
PubChem CID12571911
Molecular FormulaC14H2F10O2
Molecular Weight392.15 g/mol
Exact Mass391.99
IUPAC Name2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid
SMILESO=C(O)C(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H2F10O2/c15-4-2(5(16)9(20)12(23)8(4)19)1(14(25)26)3-6(17)10(21)13(24)11(22)7(3)18/h1H,(H,25,26)
InChIKeyMHBDIFZKHLWSDJ-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 54.29
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'}

Analyze 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[carboxy-(2,3,4,5,6-pentafluorophenyl)methyl]-3,4,5,6-tetrafluorobenzoic acid
CID 139210770
3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid
CID 87323711
(2S)-2-amino-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)acetic acid
CID 66513035
4-[amino(carboxy)methyl]-2,3,5,6-tetrafluorobenzoic acid
CID 117421018
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2-hydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
CID 175025424
3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117116283
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid
CID 54459216

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid?
The IUPAC name of 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid (CID 12571911) is 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid.
What is the SMILES notation for 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid?
The canonical SMILES for 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid is O=C(O)C(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid?
The InChIKey is MHBDIFZKHLWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F10O2/c15-4-2(5(16)9(20)12(23)8(4)19)1(14(25)26)3-6(17)10(21)13(24)11(22)7(3)18/h1H,(H,25,26).
What are the key properties of 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid?
2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid has a molecular weight of 392.15 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetic acid is sourced from PubChem (CID 12571911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).