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

C12H14BrFO2 — CID 81008051

IUPAC4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
SMILESCC(Cc1ccc(Br)cc1F)C(C)C(=O)O
InChIInChI=1S/C12H14BrFO2/c1-7(8(2)12(15)16)5-9-3-4-10(13)6-11(9)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)
InChIKeyKIJHTSIMFMUJJX-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.49
Rot. Bonds4

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

4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid (PubChem CID 81008051) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
PubChem CID81008051
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
SMILESCC(Cc1ccc(Br)cc1F)C(C)C(=O)O
InChIInChI=1S/C12H14BrFO2/c1-7(8(2)12(15)16)5-9-3-4-10(13)6-11(9)14/h3-4,6-8H,5H2,1-2H3,(H,15,16)
InChIKeyKIJHTSIMFMUJJX-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
2-bromo-3-(4-bromo-2-fluorophenyl)propanamide
CID 104513020
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105354066
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
4-(4-bromo-2-fluorophenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81015367
3-(4-bromo-2-fluorophenyl)-2-(2-bromophenyl)propanoic acid
CID 79438919
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 43438676
1-(4-bromo-2-fluorophenyl)-3-ethylpentan-2-ol
CID 65148579
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid (CID 81008051) is 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid is CC(Cc1ccc(Br)cc1F)C(C)C(=O)O.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid?
The InChIKey is KIJHTSIMFMUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-7(8(2)12(15)16)5-9-3-4-10(13)6-11(9)14/h3-4,6-8H,5H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid?
4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid has a molecular weight of 289.14 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 81008051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).