2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid

C12H13F3O4 — CID 61492419

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCOCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4/c13-12(14,15)8-18-5-6-19-10-3-1-9(2-4-10)7-11(16)17/h1-4H,5-8H2,(H,16,17)
InChIKeyCCRYVKMNPFZJLT-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.27
Rot. Bonds7

About 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid

2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid (PubChem CID 61492419) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
PubChem CID61492419
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCOCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4/c13-12(14,15)8-18-5-6-19-10-3-1-9(2-4-10)7-11(16)17/h1-4H,5-8H2,(H,16,17)
InChIKeyCCRYVKMNPFZJLT-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]acetic acid
CID 82008841
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
4-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 43365871
2-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]acetic acid
CID 106704428
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-ol
CID 115495880
2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid
CID 105345021
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
2-[4-[2-(2-iodophenoxy)ethoxy]phenyl]acetic acid
CID 63074837
N-methyl-1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-2-amine
CID 115494781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid (CID 61492419) is 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCOCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid?
The InChIKey is CCRYVKMNPFZJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c13-12(14,15)8-18-5-6-19-10-3-1-9(2-4-10)7-11(16)17/h1-4H,5-8H2,(H,16,17).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid?
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid has a molecular weight of 278.23 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid is sourced from PubChem (CID 61492419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).