4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid

C11H7F7O4 — CID 18995384

IUPAC4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC(F)(F)OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F7O4/c12-9(13,22-11(17,18)10(14,15)16)5-21-7-3-1-6(2-4-7)8(19)20/h1-4H,5H2,(H,19,20)
InChIKeyZQJWDNKCYIHBKW-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.53
Rot. Bonds6

About 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid

4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid (PubChem CID 18995384) has the molecular formula C11H7F7O4 and a molecular weight of 336.16 g/mol. Its IUPAC name is 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid
PubChem CID18995384
Molecular FormulaC11H7F7O4
Molecular Weight336.16 g/mol
Exact Mass336.02
IUPAC Name4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC(F)(F)OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F7O4/c12-9(13,22-11(17,18)10(14,15)16)5-21-7-3-1-6(2-4-7)8(19)20/h1-4H,5H2,(H,19,20)
InChIKeyZQJWDNKCYIHBKW-UHFFFAOYSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(fluoromethoxy)benzoic acid
CID 21180271
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 146537121
4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 23087075
4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
CID 43532345
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
4-phosphanyloxybenzoic acid
CID 59660293
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid?
The IUPAC name of 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid (CID 18995384) is 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid is O=C(O)c1ccc(OCC(F)(F)OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid?
The InChIKey is ZQJWDNKCYIHBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7O4/c12-9(13,22-11(17,18)10(14,15)16)5-21-7-3-1-6(2-4-7)8(19)20/h1-4H,5H2,(H,19,20).
What are the key properties of 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid?
4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid has a molecular weight of 336.16 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 18995384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).