methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate

C9H6F4O3 — CID 131318354

IUPACmethyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(O)c(F)cc1C(F)(F)F
InChIInChI=1S/C9H6F4O3/c1-16-8(15)4-2-7(14)6(10)3-5(4)9(11,12)13/h2-3,14H,1H3
InChIKeyQNEAQFGVKYTVPA-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.34
Rot. Bonds1

About methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate

methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate (PubChem CID 131318354) has the molecular formula C9H6F4O3 and a molecular weight of 238.14 g/mol. Its IUPAC name is methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
PubChem CID131318354
Molecular FormulaC9H6F4O3
Molecular Weight238.14 g/mol
Exact Mass238.03
IUPAC Namemethyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(O)c(F)cc1C(F)(F)F
InChIInChI=1S/C9H6F4O3/c1-16-8(15)4-2-7(14)6(10)3-5(4)9(11,12)13/h2-3,14H,1H3
InChIKeyQNEAQFGVKYTVPA-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
1-[5-fluoro-4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 171016157
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate (CID 131318354) is methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate is COC(=O)c1cc(O)c(F)cc1C(F)(F)F.
What is the InChIKey of methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate?
The InChIKey is QNEAQFGVKYTVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O3/c1-16-8(15)4-2-7(14)6(10)3-5(4)9(11,12)13/h2-3,14H,1H3.
What are the key properties of methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate?
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate has a molecular weight of 238.14 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 131318354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).