5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid

C12H13F3O3 — CID 117222030

IUPAC5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid
SMILESCC(C)OCc1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H13F3O3/c1-7(2)18-6-8-3-4-10(12(13,14)15)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyMGVZWDYDTKWGCO-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.33
Rot. Bonds4

About 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid

5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 117222030) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid
PubChem CID117222030
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid
SMILESCC(C)OCc1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H13F3O3/c1-7(2)18-6-8-3-4-10(12(13,14)15)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyMGVZWDYDTKWGCO-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Trimellitic anhydride
CID 11089
Trimethyl 1,2,4-benzenetricarboxylate
CID 17159
3,4-Dimethylbenzoic acid
CID 12073
Triallyl trimellitate
CID 75903
2,4-Dimethylbenzoic acid
CID 11897
3-(Methoxycarbonyl)benzoic acid
CID 601880
4-[(2,2,2-Trifluoroethoxy)methyl]benzoic acid
CID 888940
Trihexyl benzene-1,2,4-tricarboxylate
CID 73718
1,4-Benzenedicarboxylic acid, 2-methyl-, 1,4-dimethyl ester
CID 84245
Monoisopropyl phthalate
CID 118770
1,2,4-Benzenetricarboxylic acid, 1-[2-[(1-oxo-2-propen-1-yl)oxy]ethyl] ester
CID 158455
4-[(Acetyloxy)methyl]benzoic acid
CID 7021590

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid (CID 117222030) is 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid is CC(C)OCc1ccc(C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is MGVZWDYDTKWGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7(2)18-6-8-3-4-10(12(13,14)15)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid?
5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 117222030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).