2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid

C9H9BrFNO2 — CID 84806894

IUPAC2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid
SMILESCc1c(C(N)C(=O)O)ccc(F)c1Br
InChIInChI=1S/C9H9BrFNO2/c1-4-5(8(12)9(13)14)2-3-6(11)7(4)10/h2-3,8H,12H2,1H3,(H,13,14)
InChIKeyXSZOLJFZCHNYAP-UHFFFAOYSA-N
MW262.08 g/mol
LogP1.98
Rot. Bonds2

About 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid

2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid (PubChem CID 84806894) has the molecular formula C9H9BrFNO2 and a molecular weight of 262.08 g/mol. Its IUPAC name is 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid
PubChem CID84806894
Molecular FormulaC9H9BrFNO2
Molecular Weight262.08 g/mol
Exact Mass260.98
IUPAC Name2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid
SMILESCc1c(C(N)C(=O)O)ccc(F)c1Br
InChIInChI=1S/C9H9BrFNO2/c1-4-5(8(12)9(13)14)2-3-6(11)7(4)10/h2-3,8H,12H2,1H3,(H,13,14)
InChIKeyXSZOLJFZCHNYAP-UHFFFAOYSA-N
XLogP1.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(3-bromo-2,4-dimethylphenyl)acetic acid
CID 84805752
2-amino-2-(4-chloro-3-fluoro-2-methylphenyl)acetic acid
CID 84785718
2-amino-1-(3-bromo-4-fluoro-2-methylphenyl)propan-1-one
CID 84806362
sodium;2-amino-2-(2-fluorophenyl)acetic acid;hydride
CID 173282392
2-amino-2-(4-amino-2-fluorophenyl)acetic acid
CID 77128000
2-amino-2-(3-bromo-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117488962
(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
3-(3-bromo-4-fluoro-2-methylphenyl)-4-methylpentan-1-amine
CID 84814432
(2S)-2-amino-2-(2-fluoro-4-iodophenyl)acetic acid
CID 66513291
2-amino-2-(5-bromo-2,3-difluorophenyl)acetic acid
CID 84807691
6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
CID 130614162
(2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 130691393

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid (CID 84806894) is 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid is Cc1c(C(N)C(=O)O)ccc(F)c1Br.
What is the InChIKey of 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid?
The InChIKey is XSZOLJFZCHNYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2/c1-4-5(8(12)9(13)14)2-3-6(11)7(4)10/h2-3,8H,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid?
2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid has a molecular weight of 262.08 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-bromo-4-fluoro-2-methylphenyl)acetic acid is sourced from PubChem (CID 84806894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).