2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid

C9H9ClFNO4 — CID 117377798

IUPAC2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid
SMILESCOc1c(O)cc(Cl)c(F)c1C(N)C(=O)O
InChIInChI=1S/C9H9ClFNO4/c1-16-8-4(13)2-3(10)6(11)5(8)7(12)9(14)15/h2,7,13H,12H2,1H3,(H,14,15)
InChIKeySEUNNHIHUCYXHY-UHFFFAOYSA-N
MW249.62 g/mol
LogP1.28
Rot. Bonds3

About 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid

2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid (PubChem CID 117377798) has the molecular formula C9H9ClFNO4 and a molecular weight of 249.62 g/mol. Its IUPAC name is 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid
PubChem CID117377798
Molecular FormulaC9H9ClFNO4
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid
SMILESCOc1c(O)cc(Cl)c(F)c1C(N)C(=O)O
InChIInChI=1S/C9H9ClFNO4/c1-16-8-4(13)2-3(10)6(11)5(8)7(12)9(14)15/h2,7,13H,12H2,1H3,(H,14,15)
InChIKeySEUNNHIHUCYXHY-UHFFFAOYSA-N
XLogP1.28
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)acetic acid
CID 117413952
5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)-2-methoxyphenol
CID 117341372
3-(4-aminobutan-2-yl)-5-chloro-4-fluoro-2-methoxyphenol
CID 117372479
2-amino-2-(6-chloro-2,3,4-trimethoxyphenyl)acetic acid
CID 117441313
2-amino-2-(5-bromo-3-hydroxy-2-methoxy-6-methylphenyl)acetic acid
CID 117468156
5-chloro-3,4-difluoro-2-methoxyphenol
CID 84665736
1-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)ethanone
CID 117311544
5-chloro-4-fluoro-3-methoxybenzene-1,2-diol
CID 84664376
2-amino-2-(2-chloro-6-hydroxy-4-methylphenyl)acetic acid
CID 84784304
2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117379954
(2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetic acid
CID 66512891
2-amino-2-(4-chloro-5-fluoro-2-hydroxyphenyl)acetic acid
CID 77128675

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid?
The IUPAC name of 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid (CID 117377798) is 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid is COc1c(O)cc(Cl)c(F)c1C(N)C(=O)O.
What is the InChIKey of 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid?
The InChIKey is SEUNNHIHUCYXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO4/c1-16-8-4(13)2-3(10)6(11)5(8)7(12)9(14)15/h2,7,13H,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid?
2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid has a molecular weight of 249.62 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)acetic acid is sourced from PubChem (CID 117377798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).