2-(4-bromo-2-deuteriophenyl)acetic acid

C8H7BrO2 — CID 176551490

IUPAC2-(4-bromo-2-deuteriophenyl)acetic acid
SMILES[2H]c1cc(Br)ccc1CC(=O)O
InChIInChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/i1D
InChIKeyQOWSWEBLNVACCL-MICDWDOJSA-N
MW216.05 g/mol
LogP2.08
Rot. Bonds2

About 2-(4-bromo-2-deuteriophenyl)acetic acid

2-(4-bromo-2-deuteriophenyl)acetic acid (PubChem CID 176551490) has the molecular formula C8H7BrO2 and a molecular weight of 216.05 g/mol. Its IUPAC name is 2-(4-bromo-2-deuteriophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-deuteriophenyl)acetic acid
PubChem CID176551490
Molecular FormulaC8H7BrO2
Molecular Weight216.05 g/mol
Exact Mass214.97
IUPAC Name2-(4-bromo-2-deuteriophenyl)acetic acid
SMILES[2H]c1cc(Br)ccc1CC(=O)O
InChIInChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/i1D
InChIKeyQOWSWEBLNVACCL-MICDWDOJSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

lithium;2-(4-bromophenyl)acetic acid;carbanide
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2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
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2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
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3-(4-bromophenyl)-2-oxopropanoic acid
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CID 108899454
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
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2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid
CID 10797206
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
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(Z)-5-(4-bromophenyl)pent-3-enoic acid
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(2Z)-3-(4-bromophenyl)-2-hydroxyiminopropanoic acid
CID 165486392

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-deuteriophenyl)acetic acid?
The IUPAC name of 2-(4-bromo-2-deuteriophenyl)acetic acid (CID 176551490) is 2-(4-bromo-2-deuteriophenyl)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-deuteriophenyl)acetic acid?
The canonical SMILES for 2-(4-bromo-2-deuteriophenyl)acetic acid is [2H]c1cc(Br)ccc1CC(=O)O.
What is the InChIKey of 2-(4-bromo-2-deuteriophenyl)acetic acid?
The InChIKey is QOWSWEBLNVACCL-MICDWDOJSA-N. The full InChI is InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/i1D.
What are the key properties of 2-(4-bromo-2-deuteriophenyl)acetic acid?
2-(4-bromo-2-deuteriophenyl)acetic acid has a molecular weight of 216.05 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-deuteriophenyl)acetic acid is sourced from PubChem (CID 176551490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).