4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid

C12H12F4O4 — CID 43532345

IUPAC4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOCC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H12F4O4/c13-11(14)12(15,16)7-19-5-6-20-9-3-1-8(2-4-9)10(17)18/h1-4,11H,5-7H2,(H,17,18)
InChIKeyMQRTWMYBNZZBHR-UHFFFAOYSA-N
MW296.22 g/mol
LogP2.68
Rot. Bonds8

About 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid

4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid (PubChem CID 43532345) has the molecular formula C12H12F4O4 and a molecular weight of 296.22 g/mol. Its IUPAC name is 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
PubChem CID43532345
Molecular FormulaC12H12F4O4
Molecular Weight296.22 g/mol
Exact Mass296.07
IUPAC Name4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOCC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H12F4O4/c13-11(14)12(15,16)7-19-5-6-20-9-3-1-8(2-4-9)10(17)18/h1-4,11H,5-7H2,(H,17,18)
InChIKeyMQRTWMYBNZZBHR-UHFFFAOYSA-N
XLogP2.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 890262
2-[4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]phenyl]ethanethioamide
CID 43291426
4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid
CID 129146696
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
4-(2,2,3,3-tetrafluoropropoxy)benzoyl chloride
CID 12644770
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
CID 21180058

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid (CID 43532345) is 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid is O=C(O)c1ccc(OCCOCC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid?
The InChIKey is MQRTWMYBNZZBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O4/c13-11(14)12(15,16)7-19-5-6-20-9-3-1-8(2-4-9)10(17)18/h1-4,11H,5-7H2,(H,17,18).
What are the key properties of 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid?
4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid has a molecular weight of 296.22 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid is sourced from PubChem (CID 43532345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).