2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

C12H10BrF3O5 — CID 134657995

IUPAC2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESCC(Br)C(=O)c1cc(C(O)C(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C12H10BrF3O5/c1-5(13)9(17)7-4-6(10(18)11(19)20)2-3-8(7)21-12(14,15)16/h2-5,10,18H,1H3,(H,19,20)
InChIKeyHDYBITULYUFXTP-UHFFFAOYSA-N
MW371.11 g/mol
LogP2.67
Rot. Bonds5

About 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 134657995) has the molecular formula C12H10BrF3O5 and a molecular weight of 371.11 g/mol. Its IUPAC name is 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID134657995
Molecular FormulaC12H10BrF3O5
Molecular Weight371.11 g/mol
Exact Mass369.97
IUPAC Name2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESCC(Br)C(=O)c1cc(C(O)C(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C12H10BrF3O5/c1-5(13)9(17)7-4-6(10(18)11(19)20)2-3-8(7)21-12(14,15)16/h2-5,10,18H,1H3,(H,19,20)
InChIKeyHDYBITULYUFXTP-UHFFFAOYSA-N
XLogP2.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170997689
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid
CID 170999310
2-hydroxy-2-[3-(2-oxopropyl)-4-(trifluoromethoxy)phenyl]acetic acid
CID 134658013
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 134657995) is 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is CC(Br)C(=O)c1cc(C(O)C(=O)O)ccc1OC(F)(F)F.
What is the InChIKey of 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is HDYBITULYUFXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3O5/c1-5(13)9(17)7-4-6(10(18)11(19)20)2-3-8(7)21-12(14,15)16/h2-5,10,18H,1H3,(H,19,20).
What are the key properties of 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid has a molecular weight of 371.11 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).