2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid

C11H11BrF3NO4 — CID 103523841

IUPAC2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid
SMILESCOc1ccc(C(N)(C(=O)O)C(F)(F)F)c(OC)c1Br
InChIInChI=1S/C11H11BrF3NO4/c1-19-6-4-3-5(8(20-2)7(6)12)10(16,9(17)18)11(13,14)15/h3-4H,16H2,1-2H3,(H,17,18)
InChIKeyVPBCDJBYINKZKG-UHFFFAOYSA-N
MW358.11 g/mol
LogP2.27
Rot. Bonds4

About 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid

2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid (PubChem CID 103523841) has the molecular formula C11H11BrF3NO4 and a molecular weight of 358.11 g/mol. Its IUPAC name is 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid
PubChem CID103523841
Molecular FormulaC11H11BrF3NO4
Molecular Weight358.11 g/mol
Exact Mass356.98
IUPAC Name2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid
SMILESCOc1ccc(C(N)(C(=O)O)C(F)(F)F)c(OC)c1Br
InChIInChI=1S/C11H11BrF3NO4/c1-19-6-4-3-5(8(20-2)7(6)12)10(16,9(17)18)11(13,14)15/h3-4H,16H2,1-2H3,(H,17,18)
InChIKeyVPBCDJBYINKZKG-UHFFFAOYSA-N
XLogP2.27
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3,3,3-trifluoro-2-(2-methoxy-3,4-dimethylphenyl)propanoic acid
CID 103434282
2-(3-bromo-2,4-dimethoxyphenyl)-2-fluoro-3,3-dimethylbutan-1-amine
CID 103524210
2-(3-bromo-2,4-dimethoxyphenyl)-2-fluoropentan-1-amine
CID 103524213
2-(3-bromo-2,4-dimethoxyphenyl)-2-fluoro-3-methylbutan-1-amine
CID 103524211
1-(3-bromo-2,4-dimethoxyphenyl)-1-(2-bromophenyl)ethanamine
CID 103523005
2-(3-bromo-2,4-dimethoxyphenyl)-1-ethoxypropan-2-amine
CID 103523035
2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
CID 117447457
[2-bromo-6-methoxy-3-(trifluoromethyl)phenyl]methanamine
CID 171019511
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one
CID 103524317
methyl 2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117474610
4-[1-(3-bromo-2,4-dimethoxyphenyl)-1-hydroxyethyl]phenol
CID 103522937
1-(3-bromo-2,4-dimethoxyphenyl)-1-(2-bromophenyl)ethanol
CID 103522810

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid (CID 103523841) is 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid is COc1ccc(C(N)(C(=O)O)C(F)(F)F)c(OC)c1Br.
What is the InChIKey of 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is VPBCDJBYINKZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO4/c1-19-6-4-3-5(8(20-2)7(6)12)10(16,9(17)18)11(13,14)15/h3-4H,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid?
2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 358.11 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-bromo-2,4-dimethoxyphenyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103523841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).