methyl 2,3,6-trifluoro-4-hydroxybenzoate

C8H5F3O3 — CID 131118987

IUPACmethyl 2,3,6-trifluoro-4-hydroxybenzoate
SMILESCOC(=O)c1c(F)cc(O)c(F)c1F
InChIInChI=1S/C8H5F3O3/c1-14-8(13)5-3(9)2-4(12)6(10)7(5)11/h2,12H,1H3
InChIKeyYNGXKUYYOILQKE-UHFFFAOYSA-N
MW206.12 g/mol
LogP1.60
Rot. Bonds1

About methyl 2,3,6-trifluoro-4-hydroxybenzoate

methyl 2,3,6-trifluoro-4-hydroxybenzoate (PubChem CID 131118987) has the molecular formula C8H5F3O3 and a molecular weight of 206.12 g/mol. Its IUPAC name is methyl 2,3,6-trifluoro-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2,3,6-trifluoro-4-hydroxybenzoate
PubChem CID131118987
Molecular FormulaC8H5F3O3
Molecular Weight206.12 g/mol
Exact Mass206.02
IUPAC Namemethyl 2,3,6-trifluoro-4-hydroxybenzoate
SMILESCOC(=O)c1c(F)cc(O)c(F)c1F
InChIInChI=1S/C8H5F3O3/c1-14-8(13)5-3(9)2-4(12)6(10)7(5)11/h2,12H,1H3
InChIKeyYNGXKUYYOILQKE-UHFFFAOYSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetamido-2,3,6-trifluorobenzoate
CID 162354663
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate
CID 66887484
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787
methyl 1,3-difluoro-5-hydroxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262409
methyl 4-ethenyl-2-fluoro-6-methylbenzoate
CID 155482448

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,6-trifluoro-4-hydroxybenzoate?
The IUPAC name of methyl 2,3,6-trifluoro-4-hydroxybenzoate (CID 131118987) is methyl 2,3,6-trifluoro-4-hydroxybenzoate.
What is the SMILES notation for methyl 2,3,6-trifluoro-4-hydroxybenzoate?
The canonical SMILES for methyl 2,3,6-trifluoro-4-hydroxybenzoate is COC(=O)c1c(F)cc(O)c(F)c1F.
What is the InChIKey of methyl 2,3,6-trifluoro-4-hydroxybenzoate?
The InChIKey is YNGXKUYYOILQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3/c1-14-8(13)5-3(9)2-4(12)6(10)7(5)11/h2,12H,1H3.
What are the key properties of methyl 2,3,6-trifluoro-4-hydroxybenzoate?
methyl 2,3,6-trifluoro-4-hydroxybenzoate has a molecular weight of 206.12 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,6-trifluoro-4-hydroxybenzoate is sourced from PubChem (CID 131118987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).