4-(2,2,2-trifluoroethoxymethyl)benzoic acid

C10H9F3O3 — CID 888940

IUPAC4-(2,2,2-trifluoroethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3/c11-10(12,13)6-16-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyGSTMGMCOMQTWKP-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.46
Rot. Bonds4

About 4-(2,2,2-trifluoroethoxymethyl)benzoic acid

4-(2,2,2-trifluoroethoxymethyl)benzoic acid (PubChem CID 888940) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxymethyl)benzoic acid
PubChem CID888940
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name4-(2,2,2-trifluoroethoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3/c11-10(12,13)6-16-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyGSTMGMCOMQTWKP-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The IUPAC name of 4-(2,2,2-trifluoroethoxymethyl)benzoic acid (CID 888940) is 4-(2,2,2-trifluoroethoxymethyl)benzoic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethoxymethyl)benzoic acid is O=C(O)c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The InChIKey is GSTMGMCOMQTWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-10(12,13)6-16-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15).
What are the key properties of 4-(2,2,2-trifluoroethoxymethyl)benzoic acid?
4-(2,2,2-trifluoroethoxymethyl)benzoic acid has a molecular weight of 234.17 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxymethyl)benzoic acid is sourced from PubChem (CID 888940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).