2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid

C18H19BrFNO4 — CID 66533045

IUPAC2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid
SMILESCCOc1cc(CNCC(=O)O)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C18H19BrFNO4/c1-2-24-16-7-13(9-21-10-18(22)23)14(19)8-17(16)25-11-12-5-3-4-6-15(12)20/h3-8,21H,2,9-11H2,1H3,(H,22,23)
InChIKeyBJIDYOCIWPMRPF-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.74
Rot. Bonds9

About 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid

2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid (PubChem CID 66533045) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid
PubChem CID66533045
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Name2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid
SMILESCCOc1cc(CNCC(=O)O)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C18H19BrFNO4/c1-2-24-16-7-13(9-21-10-18(22)23)14(19)8-17(16)25-11-12-5-3-4-6-15(12)20/h3-8,21H,2,9-11H2,1H3,(H,22,23)
InChIKeyBJIDYOCIWPMRPF-UHFFFAOYSA-N
XLogP3.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 66533150
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66531075
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66534663
2-[(2-fluorophenyl)methylamino]acetic acid
CID 5005584
2-[(2-bromo-4,5-diethoxyphenyl)methylamino]-1-phenylethanol
CID 66533959
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534758
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid (CID 66533045) is 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid is CCOc1cc(CNCC(=O)O)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid?
The InChIKey is BJIDYOCIWPMRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c1-2-24-16-7-13(9-21-10-18(22)23)14(19)8-17(16)25-11-12-5-3-4-6-15(12)20/h3-8,21H,2,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid?
2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid has a molecular weight of 412.26 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid is sourced from PubChem (CID 66533045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).