2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid

C21H15ClF3NO3 — CID 89443417

IUPAC2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2Cl)c1F
InChIInChI=1S/C21H15ClF3NO3/c22-16-5-4-13(12-2-1-3-15(23)9-12)8-14(16)10-26-21-17(24)6-7-18(20(21)25)29-11-19(27)28/h1-9,26H,10-11H2,(H,27,28)
InChIKeyPVHWDVDOKNDKIN-UHFFFAOYSA-N
MW421.80 g/mol
LogP5.50
Rot. Bonds7

About 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid

2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid (PubChem CID 89443417) has the molecular formula C21H15ClF3NO3 and a molecular weight of 421.80 g/mol. Its IUPAC name is 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
PubChem CID89443417
Molecular FormulaC21H15ClF3NO3
Molecular Weight421.80 g/mol
Exact Mass421.07
IUPAC Name2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2Cl)c1F
InChIInChI=1S/C21H15ClF3NO3/c22-16-5-4-13(12-2-1-3-15(23)9-12)8-14(16)10-26-21-17(24)6-7-18(20(21)25)29-11-19(27)28/h1-9,26H,10-11H2,(H,27,28)
InChIKeyPVHWDVDOKNDKIN-UHFFFAOYSA-N
XLogP5.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid
CID 89444021
N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline
CID 89467100
ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444345
ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444317
ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
CID 89443553
2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
CID 71515837
2-[2,4-difluoro-3-[5-(3-fluorophenyl)-2-hydroxy-N-methylanilino]phenoxy]acetic acid
CID 89443599
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
2-[3-[[2-fluoro-5-(3-fluorophenyl)-3-methylphenyl]methylamino]phenoxy]acetic acid
CID 89444032
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]-6-fluoroaniline
CID 102616009

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid (CID 89443417) is 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid is O=C(O)COc1ccc(F)c(NCc2cc(-c3cccc(F)c3)ccc2Cl)c1F.
What is the InChIKey of 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid?
The InChIKey is PVHWDVDOKNDKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO3/c22-16-5-4-13(12-2-1-3-15(23)9-12)8-14(16)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-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid?
2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid has a molecular weight of 421.80 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid is sourced from PubChem (CID 89443417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).