2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid

C10H9F3O3 — CID 88647166

IUPAC2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid
SMILESCOCc1c(F)c(C)c(C(=O)O)c(F)c1F
InChIInChI=1S/C10H9F3O3/c1-4-6(10(14)15)9(13)8(12)5(3-16-2)7(4)11/h3H2,1-2H3,(H,14,15)
InChIKeyBBQLPFNYGOJTER-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.26
Rot. Bonds3

About 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid

2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid (PubChem CID 88647166) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid
PubChem CID88647166
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid
SMILESCOCc1c(F)c(C)c(C(=O)O)c(F)c1F
InChIInChI=1S/C10H9F3O3/c1-4-6(10(14)15)9(13)8(12)5(3-16-2)7(4)11/h3H2,1-2H3,(H,14,15)
InChIKeyBBQLPFNYGOJTER-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid
CID 151028197
methanol;bis([2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol);zirconium
CID 23078050
methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
CID 162059106
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid
CID 176793165
2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
CID 169100072
2-fluoro-6-methoxy-3-(methoxymethyl)benzoic acid
CID 117305010
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl pentanoate
CID 174257779
1-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]piperidine
CID 172843480
2,3,4,5-tetrafluoro-6-heptylbenzoic acid
CID 22465875
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
CID 23284714

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid?
The IUPAC name of 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid (CID 88647166) is 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid.
What is the SMILES notation for 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid?
The canonical SMILES for 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid is COCc1c(F)c(C)c(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid?
The InChIKey is BBQLPFNYGOJTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-4-6(10(14)15)9(13)8(12)5(3-16-2)7(4)11/h3H2,1-2H3,(H,14,15).
What are the key properties of 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid?
2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid has a molecular weight of 234.17 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-(methoxymethyl)-6-methylbenzoic acid is sourced from PubChem (CID 88647166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).