3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid

C11H12BrFO3 — CID 62397471

IUPAC3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFO3/c1-11(2,10(15)16)9(14)6-3-4-8(13)7(12)5-6/h3-5,9,14H,1-2H3,(H,15,16)
InChIKeyPDTBHLHYQMGFBL-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.73
Rot. Bonds3

About 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid

3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid (PubChem CID 62397471) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
PubChem CID62397471
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFO3/c1-11(2,10(15)16)9(14)6-3-4-8(13)7(12)5-6/h3-5,9,14H,1-2H3,(H,15,16)
InChIKeyPDTBHLHYQMGFBL-UHFFFAOYSA-N
XLogP2.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
CID 79737356
3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398266
4-(3-bromo-4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414114
3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398262
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 79735686
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanamide
CID 79736256
1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol
CID 79747122
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanamide
CID 79735685
1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
CID 83225505
5-amino-5-(3-bromo-4-fluorophenyl)pentanoic acid
CID 79736889
2-(3-bromo-4-fluorophenyl)pentan-3-one
CID 79308165

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid (CID 62397471) is 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)C(O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
The InChIKey is PDTBHLHYQMGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-11(2,10(15)16)9(14)6-3-4-8(13)7(12)5-6/h3-5,9,14H,1-2H3,(H,15,16).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid?
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid has a molecular weight of 291.12 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 62397471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).