2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid

C13H15F3O4 — CID 80740396

IUPAC2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H15F3O4/c14-13(15,16)9-19-6-3-7-20-11-5-2-1-4-10(11)8-12(17)18/h1-2,4-5H,3,6-9H2,(H,17,18)
InChIKeySSPAWQUMHXSDTI-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.66
Rot. Bonds8

About 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid

2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid (PubChem CID 80740396) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
PubChem CID80740396
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H15F3O4/c14-13(15,16)9-19-6-3-7-20-11-5-2-1-4-10(11)8-12(17)18/h1-2,4-5H,3,6-9H2,(H,17,18)
InChIKeySSPAWQUMHXSDTI-UHFFFAOYSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.66
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-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
1-[3-(2,2,2-trifluoroethoxy)propoxy]naphthalene
CID 64764413
1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 61491136
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107698784
2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
CID 61492419

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid (CID 80740396) is 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OCCCOCC(F)(F)F.
What is the InChIKey of 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid?
The InChIKey is SSPAWQUMHXSDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c14-13(15,16)9-19-6-3-7-20-11-5-2-1-4-10(11)8-12(17)18/h1-2,4-5H,3,6-9H2,(H,17,18).
What are the key properties of 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid?
2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid has a molecular weight of 292.25 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid is sourced from PubChem (CID 80740396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).