6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate

C32H22Br2F8O6 — CID 158468901

IUPAC6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(Br)cc(OCc2ccccc2)c(C(F)(F)F)c1F.O=C(O)c1c(Br)cc(OCc2ccccc2)c(C(F)(F)F)c1F
InChIInChI=1S/C17H13BrF4O3.C15H9BrF4O3/c1-2-24-16(23)13-11(18)8-12(14(15(13)19)17(20,21)22)25-9-10-6-4-3-5-7-10;16-9-6-10(23-7-8-4-2-1-3-5-8)12(15(18,19)20)13(17)11(9)14(21)22/h3-8H,2,9H2,1H3;1-6H,7H2,(H,21,22)
InChIKeyHGCHEPPUTXONNK-UHFFFAOYSA-N
MW814.31 g/mol
LogP10.25
Rot. Bonds9

About 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate

6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate (PubChem CID 158468901) has the molecular formula C32H22Br2F8O6 and a molecular weight of 814.31 g/mol. Its IUPAC name is 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate
PubChem CID158468901
Molecular FormulaC32H22Br2F8O6
Molecular Weight814.31 g/mol
Exact Mass811.97
IUPAC Name6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(Br)cc(OCc2ccccc2)c(C(F)(F)F)c1F.O=C(O)c1c(Br)cc(OCc2ccccc2)c(C(F)(F)F)c1F
InChIInChI=1S/C17H13BrF4O3.C15H9BrF4O3/c1-2-24-16(23)13-11(18)8-12(14(15(13)19)17(20,21)22)25-9-10-6-4-3-5-7-10;16-9-6-10(23-7-8-4-2-1-3-5-8)12(15(18,19)20)13(17)11(9)14(21)22/h3-8H,2,9H2,1H3;1-6H,7H2,(H,21,22)
InChIKeyHGCHEPPUTXONNK-UHFFFAOYSA-N
XLogP10.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.31
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate?
The IUPAC name of 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate (CID 158468901) is 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate is CCOC(=O)c1c(Br)cc(OCc2ccccc2)c(C(F)(F)F)c1F.O=C(O)c1c(Br)cc(OCc2ccccc2)c(C(F)(F)F)c1F.
What is the InChIKey of 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate?
The InChIKey is HGCHEPPUTXONNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF4O3.C15H9BrF4O3/c1-2-24-16(23)13-11(18)8-12(14(15(13)19)17(20,21)22)25-9-10-6-4-3-5-7-10;16-9-6-10(23-7-8-4-2-1-3-5-8)12(15(18,19)20)13(17)11(9)14(21)22/h3-8H,2,9H2,1H3;1-6H,7H2,(H,21,22).
What are the key properties of 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate?
6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate has a molecular weight of 814.31 g/mol, XLogP of 10.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 158468901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).