3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid

C19H14F2N2O2 — CID 110452398

IUPAC3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NC(c2ccncc2)c2ccc(F)cc2)c1
InChIInChI=1S/C19H14F2N2O2/c20-15-3-1-12(2-4-15)18(13-5-7-22-8-6-13)23-17-10-14(19(24)25)9-16(21)11-17/h1-11,18,23H,(H,24,25)
InChIKeyZVBNZMMLHBXXIJ-UHFFFAOYSA-N
MW340.33 g/mol
LogP4.26
Rot. Bonds5

About 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid

3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid (PubChem CID 110452398) has the molecular formula C19H14F2N2O2 and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid
PubChem CID110452398
Molecular FormulaC19H14F2N2O2
Molecular Weight340.33 g/mol
Exact Mass340.10
IUPAC Name3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NC(c2ccncc2)c2ccc(F)cc2)c1
InChIInChI=1S/C19H14F2N2O2/c20-15-3-1-12(2-4-15)18(13-5-7-22-8-6-13)23-17-10-14(19(24)25)9-16(21)11-17/h1-11,18,23H,(H,24,25)
InChIKeyZVBNZMMLHBXXIJ-UHFFFAOYSA-N
XLogP4.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid (CID 110452398) is 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid is O=C(O)c1cc(F)cc(NC(c2ccncc2)c2ccc(F)cc2)c1.
What is the InChIKey of 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid?
The InChIKey is ZVBNZMMLHBXXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O2/c20-15-3-1-12(2-4-15)18(13-5-7-22-8-6-13)23-17-10-14(19(24)25)9-16(21)11-17/h1-11,18,23H,(H,24,25).
What are the key properties of 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid?
3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid has a molecular weight of 340.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid is sourced from PubChem (CID 110452398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).