4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid

C10H9F3O4 — CID 22707049

IUPAC4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCC(F)(F)F
InChIInChI=1S/C10H9F3O4/c1-16-7-3-2-6(9(14)15)4-8(7)17-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyHCSPGYISMLEBLZ-UHFFFAOYSA-N
MW250.17 g/mol
LogP2.33
Rot. Bonds4

About 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid

4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 22707049) has the molecular formula C10H9F3O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID22707049
Molecular FormulaC10H9F3O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCC(F)(F)F
InChIInChI=1S/C10H9F3O4/c1-16-7-3-2-6(9(14)15)4-8(7)17-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyHCSPGYISMLEBLZ-UHFFFAOYSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(2,2,2-trifluoroethoxy)phenol
CID 167312142
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
4-methoxy-3-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 24709160
4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
CID 117053424
4-methoxy-3-[2-(methoxycarbonylamino)-2-oxoethoxy]benzoic acid
CID 79726833
N'-hydroxy-3-methoxy-4-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 24695782
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid (CID 22707049) is 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid is COc1ccc(C(=O)O)cc1OCC(F)(F)F.
What is the InChIKey of 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is HCSPGYISMLEBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4/c1-16-7-3-2-6(9(14)15)4-8(7)17-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid?
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 250.17 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 22707049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).