3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid

C11H13BrFNO2 — CID 117468277

IUPAC3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid
SMILESCc1cc(Br)c(F)c(C(CN)C(=O)O)c1C
InChIInChI=1S/C11H13BrFNO2/c1-5-3-8(12)10(13)9(6(5)2)7(4-14)11(15)16/h3,7H,4,14H2,1-2H3,(H,15,16)
InChIKeyQFCDHCKENIROSS-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.33
Rot. Bonds3

About 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid

3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid (PubChem CID 117468277) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid
PubChem CID117468277
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid
SMILESCc1cc(Br)c(F)c(C(CN)C(=O)O)c1C
InChIInChI=1S/C11H13BrFNO2/c1-5-3-8(12)10(13)9(6(5)2)7(4-14)11(15)16/h3,7H,4,14H2,1-2H3,(H,15,16)
InChIKeyQFCDHCKENIROSS-UHFFFAOYSA-N
XLogP2.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
1-(3-bromo-2-fluoro-5,6-dimethylphenyl)ethanol
CID 117369438
3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117116283
3-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propanoic acid
CID 117491138
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(2,3,5-trimethylphenyl)propanoic acid
CID 117296257
3-amino-2-(3-hydroxy-4,5-dimethylphenyl)propanoic acid
CID 117298581
3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
CID 117492875
3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
CID 84695104
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid (CID 117468277) is 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid is Cc1cc(Br)c(F)c(C(CN)C(=O)O)c1C.
What is the InChIKey of 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid?
The InChIKey is QFCDHCKENIROSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-5-3-8(12)10(13)9(6(5)2)7(4-14)11(15)16/h3,7H,4,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid?
3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid has a molecular weight of 290.13 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117468277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).