3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid

C23H14F4O2S — CID 68546644

IUPAC3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(F)cc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H14F4O2S/c24-18-10-16-11-19(8-13-3-1-6-17(7-13)23(25,26)27)30-21(16)20(12-18)14-4-2-5-15(9-14)22(28)29/h1-7,9-12H,8H2,(H,28,29)
InChIKeyWBJUCWARMYEJLJ-UHFFFAOYSA-N
MW430.42 g/mol
LogP7.02
Rot. Bonds4

About 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid

3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 68546644) has the molecular formula C23H14F4O2S and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID68546644
Molecular FormulaC23H14F4O2S
Molecular Weight430.42 g/mol
Exact Mass430.07
IUPAC Name3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(F)cc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H14F4O2S/c24-18-10-16-11-19(8-13-3-1-6-17(7-13)23(25,26)27)30-21(16)20(12-18)14-4-2-5-15(9-14)22(28)29/h1-7,9-12H,8H2,(H,28,29)
InChIKeyWBJUCWARMYEJLJ-UHFFFAOYSA-N
XLogP7.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
CID 67185332
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
CID 67185361
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate
CID 86639192
3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide
CID 59193808
3-[2-[[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 91576304
2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 87302052
3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
CID 67185817
2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193851

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid (CID 68546644) is 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid is O=C(O)c1cccc(-c2cc(F)cc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is WBJUCWARMYEJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4O2S/c24-18-10-16-11-19(8-13-3-1-6-17(7-13)23(25,26)27)30-21(16)20(12-18)14-4-2-5-15(9-14)22(28)29/h1-7,9-12H,8H2,(H,28,29).
What are the key properties of 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid?
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 430.42 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 68546644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).