2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid

C22H17FN2O3 — CID 153272850

IUPAC2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
SMILESN#Cc1ccccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C22H17FN2O3/c23-20-11-18(8-9-21(20)28-14-22(26)27)25-13-15-4-3-6-16(10-15)19-7-2-1-5-17(19)12-24/h1-11,25H,13-14H2,(H,26,27)
InChIKeyWXLYHDVCFVOHDU-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.44
Rot. Bonds7

About 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid

2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid (PubChem CID 153272850) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
PubChem CID153272850
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
SMILESN#Cc1ccccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C22H17FN2O3/c23-20-11-18(8-9-21(20)28-14-22(26)27)25-13-15-4-3-6-16(10-15)19-7-2-1-5-17(19)12-24/h1-11,25H,13-14H2,(H,26,27)
InChIKeyWXLYHDVCFVOHDU-UHFFFAOYSA-N
XLogP4.44
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-Fluoro-4-[[3-(2-methyl-4-propoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146695343
2-[4-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 146763588
2-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 147146439
2-[4-[[3-(4-Ethoxy-2-methylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147329931
2-[4-[[3-(2,6-Dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147747458
2-[2-Fluoro-4-[[3-(2-propan-2-ylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 148173135
2-[2-Fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenoxy]acetic acid
CID 148485044
2-[4-[[3-(4-Ethoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 149144496
2-[4-[[3-(2-Chlorophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 149454889
2-[2-Fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid
CID 153213696
2-[2-Fluoro-4-[[3-(2-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
CID 155535186
2-[2-Fluoro-4-[[3-(2-methoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 155541840

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid (CID 153272850) is 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid is N#Cc1ccccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1.
What is the InChIKey of 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid?
The InChIKey is WXLYHDVCFVOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c23-20-11-18(8-9-21(20)28-14-22(26)27)25-13-15-4-3-6-16(10-15)19-7-2-1-5-17(19)12-24/h1-11,25H,13-14H2,(H,26,27).
What are the key properties of 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid?
2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid has a molecular weight of 376.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-cyanophenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 153272850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).