3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid

C21H17F2NO3 — CID 11337647

IUPAC3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid
SMILESCOc1cc(N(Cc2cccc(F)c2)c2cccc(C(=O)O)c2)ccc1F
InChIInChI=1S/C21H17F2NO3/c1-27-20-12-18(8-9-19(20)23)24(13-14-4-2-6-16(22)10-14)17-7-3-5-15(11-17)21(25)26/h2-12H,13H2,1H3,(H,25,26)
InChIKeyTYLUVBOLKKYDSV-UHFFFAOYSA-N
MW369.37 g/mol
LogP5.01
Rot. Bonds6

About 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid

3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid (PubChem CID 11337647) has the molecular formula C21H17F2NO3 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid.

Molecular Properties

Compound Name3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid
PubChem CID11337647
Molecular FormulaC21H17F2NO3
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid
SMILESCOc1cc(N(Cc2cccc(F)c2)c2cccc(C(=O)O)c2)ccc1F
InChIInChI=1S/C21H17F2NO3/c1-27-20-12-18(8-9-19(20)23)24(13-14-4-2-6-16(22)10-14)17-7-3-5-15(11-17)21(25)26/h2-12H,13H2,1H3,(H,25,26)
InChIKeyTYLUVBOLKKYDSV-UHFFFAOYSA-N
XLogP5.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid?
The IUPAC name of 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid (CID 11337647) is 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid.
What is the SMILES notation for 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid?
The canonical SMILES for 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid is COc1cc(N(Cc2cccc(F)c2)c2cccc(C(=O)O)c2)ccc1F.
What is the InChIKey of 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid?
The InChIKey is TYLUVBOLKKYDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3/c1-27-20-12-18(8-9-19(20)23)24(13-14-4-2-6-16(22)10-14)17-7-3-5-15(11-17)21(25)26/h2-12H,13H2,1H3,(H,25,26).
What are the key properties of 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid?
3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid has a molecular weight of 369.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-N-[(3-fluorophenyl)methyl]-3-methoxyanilino]benzoic acid is sourced from PubChem (CID 11337647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).