2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid

C13H16BrFO2 — CID 83149290

IUPAC2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1cccc(F)c1Br)C(=O)O
InChIInChI=1S/C13H16BrFO2/c1-8(2)13(3,12(16)17)7-9-5-4-6-10(15)11(9)14/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyZSECNINHCCIITD-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.88
Rot. Bonds4

About 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid

2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 83149290) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
PubChem CID83149290
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1cccc(F)c1Br)C(=O)O
InChIInChI=1S/C13H16BrFO2/c1-8(2)13(3,12(16)17)7-9-5-4-6-10(15)11(9)14/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyZSECNINHCCIITD-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(aminomethyl)-2-[(2-bromo-3-fluorophenyl)methyl]-3-methylbutan-1-ol
CID 106507545
1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol
CID 104656402
2,3-dimethyl-2-(quinolin-8-ylmethyl)butanoic acid
CID 83149658
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
3-(4-aminophenyl)-1-(2-bromo-3-fluorophenyl)-3-methylbutan-2-one
CID 116598810
(2R)-4-(2-bromo-3-fluorophenyl)butan-2-ol
CID 164664102
4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
CID 116599027

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid (CID 83149290) is 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1cccc(F)c1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is ZSECNINHCCIITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-8(2)13(3,12(16)17)7-9-5-4-6-10(15)11(9)14/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid?
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 303.17 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 83149290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).