3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

C22H19F2NO3 — CID 155569128

IUPAC3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H19F2NO3/c1-14-8-16(12-25-20-10-17(22(26)27)9-19(24)11-20)4-7-21(14)28-13-15-2-5-18(23)6-3-15/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyWVFUIEWCXVBVTQ-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.16
Rot. Bonds7

About 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (PubChem CID 155569128) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
PubChem CID155569128
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H19F2NO3/c1-14-8-16(12-25-20-10-17(22(26)27)9-19(24)11-20)4-7-21(14)28-13-15-2-5-18(23)6-3-15/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyWVFUIEWCXVBVTQ-UHFFFAOYSA-N
XLogP5.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 55.16
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-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (CID 155569128) is 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is Cc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The InChIKey is WVFUIEWCXVBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-14-8-16(12-25-20-10-17(22(26)27)9-19(24)11-20)4-7-21(14)28-13-15-2-5-18(23)6-3-15/h2-11,25H,12-13H2,1H3,(H,26,27).
What are the key properties of 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid has a molecular weight of 383.39 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is sourced from PubChem (CID 155569128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).