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

C15H10F4O3 — CID 75488260

IUPACmethyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H10F4O3/c1-21-14(20)11-5-10(6-12(16)7-11)9-3-2-4-13(8-9)22-15(17,18)19/h2-8H,1H3
InChIKeyKCWIIKQXHXVNKY-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.18
Rot. Bonds3

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

methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate (PubChem CID 75488260) has the molecular formula C15H10F4O3 and a molecular weight of 314.23 g/mol. Its IUPAC name is methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
PubChem CID75488260
Molecular FormulaC15H10F4O3
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Namemethyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H10F4O3/c1-21-14(20)11-5-10(6-12(16)7-11)9-3-2-4-13(8-9)22-15(17,18)19/h2-8H,1H3
InChIKeyKCWIIKQXHXVNKY-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
methyl 6-amino-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylate
CID 133086893
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
3-bromo-5-[3-(trifluoromethoxy)phenyl]benzamide
CID 170460021
methyl 3,5-difluorobenzoate
CID 2775360
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634030
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
3-fluoro-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 133089266
2-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514248
methyl 3-[5-(trifluoromethoxy)-1-benzofuran-2-yl]benzoate
CID 172603109

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate (CID 75488260) is methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is KCWIIKQXHXVNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O3/c1-21-14(20)11-5-10(6-12(16)7-11)9-3-2-4-13(8-9)22-15(17,18)19/h2-8H,1H3.
What are the key properties of methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate?
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 314.23 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 75488260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).