2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid

C22H17F4NO3 — CID 155569585

IUPAC2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NCc2cccc(-c3ccccc3C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H17F4NO3/c23-19-11-16(8-9-20(19)30-13-21(28)29)27-12-14-4-3-5-15(10-14)17-6-1-2-7-18(17)22(24,25)26/h1-11,27H,12-13H2,(H,28,29)
InChIKeyYBZZWMVMQHZXIN-UHFFFAOYSA-N
MW419.37 g/mol
LogP5.59
Rot. Bonds7

About 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid

2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid (PubChem CID 155569585) has the molecular formula C22H17F4NO3 and a molecular weight of 419.37 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid
PubChem CID155569585
Molecular FormulaC22H17F4NO3
Molecular Weight419.37 g/mol
Exact Mass419.11
IUPAC Name2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NCc2cccc(-c3ccccc3C(F)(F)F)c2)cc1F
InChIInChI=1S/C22H17F4NO3/c23-19-11-16(8-9-20(19)30-13-21(28)29)27-12-14-4-3-5-15(10-14)17-6-1-2-7-18(17)22(24,25)26/h1-11,27H,12-13H2,(H,28,29)
InChIKeyYBZZWMVMQHZXIN-UHFFFAOYSA-N
XLogP5.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid (CID 155569585) is 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid is O=C(O)COc1ccc(NCc2cccc(-c3ccccc3C(F)(F)F)c2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid?
The InChIKey is YBZZWMVMQHZXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO3/c23-19-11-16(8-9-20(19)30-13-21(28)29)27-12-14-4-3-5-15(10-14)17-6-1-2-7-18(17)22(24,25)26/h1-11,27H,12-13H2,(H,28,29).
What are the key properties of 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid?
2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid has a molecular weight of 419.37 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 155569585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).