2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid

C21H17ClFNO3 — CID 146096204

IUPAC2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NCc2cc(F)ccc2Oc2cccc(Cl)c2)c1
InChIInChI=1S/C21H17ClFNO3/c22-16-4-2-6-19(12-16)27-20-8-7-17(23)11-15(20)13-24-18-5-1-3-14(9-18)10-21(25)26/h1-9,11-12,24H,10,13H2,(H,25,26)
InChIKeyGXAIMWHLCSUWTJ-UHFFFAOYSA-N
MW385.82 g/mol
LogP5.51
Rot. Bonds7

About 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid

2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid (PubChem CID 146096204) has the molecular formula C21H17ClFNO3 and a molecular weight of 385.82 g/mol. Its IUPAC name is 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid
PubChem CID146096204
Molecular FormulaC21H17ClFNO3
Molecular Weight385.82 g/mol
Exact Mass385.09
IUPAC Name2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NCc2cc(F)ccc2Oc2cccc(Cl)c2)c1
InChIInChI=1S/C21H17ClFNO3/c22-16-4-2-6-19(12-16)27-20-8-7-17(23)11-15(20)13-24-18-5-1-3-14(9-18)10-21(25)26/h1-9,11-12,24H,10,13H2,(H,25,26)
InChIKeyGXAIMWHLCSUWTJ-UHFFFAOYSA-N
XLogP5.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.82
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 43314250
2-(3-chlorophenyl)-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 110780207
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
CID 59403222
2-[2-[(3-fluoroanilino)methyl]phenyl]acetic acid
CID 115461455
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410779
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408545
1-[2-(3,5-dichlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 43622050
2-[3-[3-(2,4-difluorophenyl)phenoxy]phenyl]acetic acid
CID 59803406
2-(3-hydrazinylphenyl)acetic acid
CID 57090948
2-[3-(5-fluoropyrimidin-2-yl)oxyphenyl]acetic acid
CID 104606526
2-[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]acetic acid
CID 61398552

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid (CID 146096204) is 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid is O=C(O)Cc1cccc(NCc2cc(F)ccc2Oc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid?
The InChIKey is GXAIMWHLCSUWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3/c22-16-4-2-6-19(12-16)27-20-8-7-17(23)11-15(20)13-24-18-5-1-3-14(9-18)10-21(25)26/h1-9,11-12,24H,10,13H2,(H,25,26).
What are the key properties of 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid?
2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid has a molecular weight of 385.82 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3-chlorophenoxy)-5-fluorophenyl]methylamino]phenyl]acetic acid is sourced from PubChem (CID 146096204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).