methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate

C15H10F4O4 — CID 53222141

IUPACmethyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(F)c(-c2cc(O)cc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H10F4O4/c1-22-14(21)8-2-3-13(16)12(6-8)9-4-10(20)7-11(5-9)23-15(17,18)19/h2-7,20H,1H3
InChIKeyBZHUITVRJIBWIJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.88
Rot. Bonds3

About methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate

methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate (PubChem CID 53222141) has the molecular formula C15H10F4O4 and a molecular weight of 330.23 g/mol. Its IUPAC name is methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate
PubChem CID53222141
Molecular FormulaC15H10F4O4
Molecular Weight330.23 g/mol
Exact Mass330.05
IUPAC Namemethyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(F)c(-c2cc(O)cc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H10F4O4/c1-22-14(21)8-2-3-13(16)12(6-8)9-4-10(20)7-11(5-9)23-15(17,18)19/h2-7,20H,1H3
InChIKeyBZHUITVRJIBWIJ-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-(2-fluoro-5-methoxycarbonylphenyl)benzoic acid
CID 53227934
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
3-(4-fluoro-3-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221969
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
3-(2-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221910
3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221967
3-(3-chloro-4-fluorophenyl)-5-(trifluoromethoxy)phenol
CID 53222067
2-fluoro-4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222099
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenol
CID 53221920

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate (CID 53222141) is methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1ccc(F)c(-c2cc(O)cc(OC(F)(F)F)c2)c1.
What is the InChIKey of methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is BZHUITVRJIBWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O4/c1-22-14(21)8-2-3-13(16)12(6-8)9-4-10(20)7-11(5-9)23-15(17,18)19/h2-7,20H,1H3.
What are the key properties of methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate?
methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 330.23 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 53222141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).