3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

C22H19F2NO3 — CID 155525020

IUPAC3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2NO3/c1-14-9-15(12-25-18-4-2-3-17(11-18)22(26)27)6-8-21(14)28-13-16-5-7-19(23)20(24)10-16/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyOQDCFVRKQCCOOB-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.16
Rot. Bonds7

About 3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (PubChem CID 155525020) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
PubChem CID155525020
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2NO3/c1-14-9-15(12-25-18-4-2-3-17(11-18)22(26)27)6-8-21(14)28-13-16-5-7-19(23)20(24)10-16/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyOQDCFVRKQCCOOB-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-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (CID 155525020) is 3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The InChIKey is OQDCFVRKQCCOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-14-9-15(12-25-18-4-2-3-17(11-18)22(26)27)6-8-21(14)28-13-16-5-7-19(23)20(24)10-16/h2-11,25H,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
3-[[4-[(3,4-difluorophenyl)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-[[4-[(3,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is sourced from PubChem (CID 155525020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).