2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid

C21H15F4NO3 — CID 71515514

IUPAC2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1F
InChIInChI=1S/C21H15F4NO3/c22-15-3-1-2-12(9-15)13-4-5-16(23)14(8-13)10-26-21-17(24)6-7-18(20(21)25)29-11-19(27)28/h1-9,26H,10-11H2,(H,27,28)
InChIKeyPUPCDCUYNRSMDS-UHFFFAOYSA-N
MW405.35 g/mol
LogP4.99
Rot. Bonds7

About 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid

2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid (PubChem CID 71515514) has the molecular formula C21H15F4NO3 and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
PubChem CID71515514
Molecular FormulaC21H15F4NO3
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1F
InChIInChI=1S/C21H15F4NO3/c22-15-3-1-2-12(9-15)13-4-5-16(23)14(8-13)10-26-21-17(24)6-7-18(20(21)25)29-11-19(27)28/h1-9,26H,10-11H2,(H,27,28)
InChIKeyPUPCDCUYNRSMDS-UHFFFAOYSA-N
XLogP4.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid (CID 71515514) is 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid is O=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1F.
What is the InChIKey of 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid?
The InChIKey is PUPCDCUYNRSMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO3/c22-15-3-1-2-12(9-15)13-4-5-16(23)14(8-13)10-26-21-17(24)6-7-18(20(21)25)29-11-19(27)28/h1-9,26H,10-11H2,(H,27,28).
What are the key properties of 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid?
2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid has a molecular weight of 405.35 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 71515514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).