4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid

C22H20FNO3 — CID 4720686

IUPAC4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(OCc3ccccc3F)c2)cc1
InChIInChI=1S/C22H20FNO3/c23-21-7-2-1-5-19(21)15-27-20-6-3-4-17(12-20)14-24-13-16-8-10-18(11-9-16)22(25)26/h1-12,24H,13-15H2,(H,25,26)
InChIKeyFPWKTFHVHHEFEO-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.39
Rot. Bonds8

About 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid

4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 4720686) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID4720686
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccc(OCc3ccccc3F)c2)cc1
InChIInChI=1S/C22H20FNO3/c23-21-7-2-1-5-19(21)15-27-20-6-3-4-17(12-20)14-24-13-16-8-10-18(11-9-16)22(25)26/h1-12,24H,13-15H2,(H,25,26)
InChIKeyFPWKTFHVHHEFEO-UHFFFAOYSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17295925
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332478
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 2983913
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-2-ol
CID 111336609
2-(2-fluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 4718442
N'-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720695
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentanenitrile
CID 119115289
4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 120962035
4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2239404
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid (CID 4720686) is 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cccc(OCc3ccccc3F)c2)cc1.
What is the InChIKey of 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is FPWKTFHVHHEFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-21-7-2-1-5-19(21)15-27-20-6-3-4-17(12-20)14-24-13-16-8-10-18(11-9-16)22(25)26/h1-12,24H,13-15H2,(H,25,26).
What are the key properties of 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid?
4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 365.40 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 4720686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).