4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid

C12H15BrFNO2 — CID 79737356

IUPAC4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(N)c1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrFNO2/c1-12(2,11(16)17)6-10(15)7-3-4-9(14)8(13)5-7/h3-5,10H,6,15H2,1-2H3,(H,16,17)
InChIKeyJVIBUBRKRFPJLZ-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.09
Rot. Bonds4

About 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid

4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid (PubChem CID 79737356) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
PubChem CID79737356
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(N)c1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrFNO2/c1-12(2,11(16)17)6-10(15)7-3-4-9(14)8(13)5-7/h3-5,10H,6,15H2,1-2H3,(H,16,17)
InChIKeyJVIBUBRKRFPJLZ-UHFFFAOYSA-N
XLogP3.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanamide
CID 79736256
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 79735686
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanamide
CID 79735685
5-amino-5-(3-bromo-4-fluorophenyl)pentanoic acid
CID 79736889
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397471
4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid
CID 65297326
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171200921
(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
CID 146013246

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid (CID 79737356) is 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid is CC(C)(CC(N)c1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid?
The InChIKey is JVIBUBRKRFPJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,11(16)17)6-10(15)7-3-4-9(14)8(13)5-7/h3-5,10H,6,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid?
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid has a molecular weight of 304.16 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 79737356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).