2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid

C22H18F3NO3 — CID 71515837

IUPAC2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(F)c1N(C)c1cc(-c2cccc(F)c2)ccc1F
InChIInChI=1S/C22H18F3NO3/c1-13-6-9-19(29-12-20(27)28)21(25)22(13)26(2)18-11-15(7-8-17(18)24)14-4-3-5-16(23)10-14/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyHWQWTDRMULKDQX-UHFFFAOYSA-N
MW401.38 g/mol
LogP5.31
Rot. Bonds6

About 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid

2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid (PubChem CID 71515837) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
PubChem CID71515837
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(F)c1N(C)c1cc(-c2cccc(F)c2)ccc1F
InChIInChI=1S/C22H18F3NO3/c1-13-6-9-19(29-12-20(27)28)21(25)22(13)26(2)18-11-15(7-8-17(18)24)14-4-3-5-16(23)10-14/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyHWQWTDRMULKDQX-UHFFFAOYSA-N
XLogP5.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid
CID 71515990
2-[2,4-difluoro-3-[5-(3-fluorophenyl)-2-hydroxy-N-methylanilino]phenoxy]acetic acid
CID 89443599
2-[2-ethyl-4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]phenoxy]acetic acid
CID 89444161
2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid
CID 89443874
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]-3-methylbutanoic acid
CID 129202181
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
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
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
CID 89443417
3-(3-ethylazet-2-yl)oxy-2,6-difluoro-N-[5-(3-fluorophenyl)-2-methylphenyl]-N-methylaniline
CID 129202166
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid (CID 71515837) is 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(F)c1N(C)c1cc(-c2cccc(F)c2)ccc1F.
What is the InChIKey of 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid?
The InChIKey is HWQWTDRMULKDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-13-6-9-19(29-12-20(27)28)21(25)22(13)26(2)18-11-15(7-8-17(18)24)14-4-3-5-16(23)10-14/h3-11H,12H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid?
2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid has a molecular weight of 401.38 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid is sourced from PubChem (CID 71515837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).