4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid

C13H15F3O4 — CID 82788697

IUPAC4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOCCCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O4/c14-13(15,16)6-1-7-19-8-9-20-11-4-2-10(3-5-11)12(17)18/h2-5H,1,6-9H2,(H,17,18)
InChIKeyMPVQIFWGTMPVGM-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.12
Rot. Bonds8

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

4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid (PubChem CID 82788697) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
PubChem CID82788697
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOCCCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O4/c14-13(15,16)6-1-7-19-8-9-20-11-4-2-10(3-5-11)12(17)18/h2-5H,1,6-9H2,(H,17,18)
InChIKeyMPVQIFWGTMPVGM-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid
CID 82789983
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
4-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]benzoic acid
CID 43532345
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
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-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid (CID 82788697) is 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid is O=C(O)c1ccc(OCCOCCCC(F)(F)F)cc1.
What is the InChIKey of 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid?
The InChIKey is MPVQIFWGTMPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c14-13(15,16)6-1-7-19-8-9-20-11-4-2-10(3-5-11)12(17)18/h2-5H,1,6-9H2,(H,17,18).
What are the key properties of 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid?
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid has a molecular weight of 292.25 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid is sourced from PubChem (CID 82788697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).