2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid

C17H16BrClFNO3 — CID 66528187

IUPAC2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1cc(Br)ccc1OCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C17H16BrClFNO3/c1-10(17(22)23)21-8-11-7-12(18)5-6-16(11)24-9-13-14(19)3-2-4-15(13)20/h2-7,10,21H,8-9H2,1H3,(H,22,23)
InChIKeyBUNGPMDNZNXDQL-UHFFFAOYSA-N
MW416.67 g/mol
LogP4.38
Rot. Bonds7

About 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid

2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 66528187) has the molecular formula C17H16BrClFNO3 and a molecular weight of 416.67 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID66528187
Molecular FormulaC17H16BrClFNO3
Molecular Weight416.67 g/mol
Exact Mass415.00
IUPAC Name2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1cc(Br)ccc1OCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C17H16BrClFNO3/c1-10(17(22)23)21-8-11-7-12(18)5-6-16(11)24-9-13-14(19)3-2-4-15(13)20/h2-7,10,21H,8-9H2,1H3,(H,22,23)
InChIKeyBUNGPMDNZNXDQL-UHFFFAOYSA-N
XLogP4.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.67
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
(2R)-2-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51993805
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
1-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethanamine
CID 62370026
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
CID 66528203
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-dichlorobenzene
CID 55222863
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66530993

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid (CID 66528187) is 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid is CC(NCc1cc(Br)ccc1OCc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is BUNGPMDNZNXDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFNO3/c1-10(17(22)23)21-8-11-7-12(18)5-6-16(11)24-9-13-14(19)3-2-4-15(13)20/h2-7,10,21H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 416.67 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66528187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).