2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid

C12H11BrF2O3 — CID 170837927

IUPAC2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
SMILESCC(Br)C(=O)c1cc(C(F)F)ccc1CC(=O)O
InChIInChI=1S/C12H11BrF2O3/c1-6(13)11(18)9-4-8(12(14)15)3-2-7(9)5-10(16)17/h2-4,6,12H,5H2,1H3,(H,16,17)
InChIKeyBEXAJPXKYMTQRK-UHFFFAOYSA-N
MW321.12 g/mol
LogP3.22
Rot. Bonds5

About 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid

2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid (PubChem CID 170837927) has the molecular formula C12H11BrF2O3 and a molecular weight of 321.12 g/mol. Its IUPAC name is 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
PubChem CID170837927
Molecular FormulaC12H11BrF2O3
Molecular Weight321.12 g/mol
Exact Mass319.99
IUPAC Name2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
SMILESCC(Br)C(=O)c1cc(C(F)F)ccc1CC(=O)O
InChIInChI=1S/C12H11BrF2O3/c1-6(13)11(18)9-4-8(12(14)15)3-2-7(9)5-10(16)17/h2-4,6,12H,5H2,1H3,(H,16,17)
InChIKeyBEXAJPXKYMTQRK-UHFFFAOYSA-N
XLogP3.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619291
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935
1-[2,5-bis(difluoromethyl)phenyl]-2-chloropropan-1-one
CID 166640748
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid
CID 118846843
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811
2-[4-(difluoromethyl)phenyl]acetic acid
CID 55268127
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
CID 134644452

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid (CID 170837927) is 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid is CC(Br)C(=O)c1cc(C(F)F)ccc1CC(=O)O.
What is the InChIKey of 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid?
The InChIKey is BEXAJPXKYMTQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O3/c1-6(13)11(18)9-4-8(12(14)15)3-2-7(9)5-10(16)17/h2-4,6,12H,5H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid?
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid has a molecular weight of 321.12 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 170837927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).