2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid

C11H11F3O4 — CID 82827437

IUPAC2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
SMILESCc1c(OCC(O)C(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C11H11F3O4/c1-6-7(10(16)17)3-2-4-8(6)18-5-9(15)11(12,13)14/h2-4,9,15H,5H2,1H3,(H,16,17)
InChIKeyGDDQRLBPOHLTMN-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.00
Rot. Bonds4

About 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid

2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid (PubChem CID 82827437) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
PubChem CID82827437
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
SMILESCc1c(OCC(O)C(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C11H11F3O4/c1-6-7(10(16)17)3-2-4-8(6)18-5-9(15)11(12,13)14/h2-4,9,15H,5H2,1H3,(H,16,17)
InChIKeyGDDQRLBPOHLTMN-UHFFFAOYSA-N
XLogP2.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 107014268
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
2-(3,3,3-trifluoro-2-hydroxypropoxy)benzamide
CID 69220886
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578
3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
CID 114491360
3-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid (CID 82827437) is 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid is Cc1c(OCC(O)C(F)(F)F)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid?
The InChIKey is GDDQRLBPOHLTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-6-7(10(16)17)3-2-4-8(6)18-5-9(15)11(12,13)14/h2-4,9,15H,5H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid?
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid has a molecular weight of 264.20 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 82827437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).