2-bromo-4-(4-bromophenyl)butanoic acid

C10H10Br2O2 — CID 84604623

IUPAC2-bromo-4-(4-bromophenyl)butanoic acid
SMILESO=C(O)C(Br)CCc1ccc(Br)cc1
InChIInChI=1S/C10H10Br2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9H,3,6H2,(H,13,14)
InChIKeyCCUHLSDNFQDLBM-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.23
Rot. Bonds4

About 2-bromo-4-(4-bromophenyl)butanoic acid

2-bromo-4-(4-bromophenyl)butanoic acid (PubChem CID 84604623) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 2-bromo-4-(4-bromophenyl)butanoic acid.

Molecular Properties

Compound Name2-bromo-4-(4-bromophenyl)butanoic acid
PubChem CID84604623
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name2-bromo-4-(4-bromophenyl)butanoic acid
SMILESO=C(O)C(Br)CCc1ccc(Br)cc1
InChIInChI=1S/C10H10Br2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9H,3,6H2,(H,13,14)
InChIKeyCCUHLSDNFQDLBM-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-2-fluorobutanoic acid
CID 84729590
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
1-bromo-4-(3-bromo-3-phenylpropyl)benzene
CID 63471599
2-[2-(4-bromophenyl)ethyl]benzoic acid
CID 11449587
4-(4-bromophenyl)-2-morpholin-4-ylbutanoic acid
CID 84608477
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
4-(4-bromophenyl)-2-oxobutanoic acid
CID 82380544
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-bromophenyl)butanoic acid?
The IUPAC name of 2-bromo-4-(4-bromophenyl)butanoic acid (CID 84604623) is 2-bromo-4-(4-bromophenyl)butanoic acid.
What is the SMILES notation for 2-bromo-4-(4-bromophenyl)butanoic acid?
The canonical SMILES for 2-bromo-4-(4-bromophenyl)butanoic acid is O=C(O)C(Br)CCc1ccc(Br)cc1.
What is the InChIKey of 2-bromo-4-(4-bromophenyl)butanoic acid?
The InChIKey is CCUHLSDNFQDLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9H,3,6H2,(H,13,14).
What are the key properties of 2-bromo-4-(4-bromophenyl)butanoic acid?
2-bromo-4-(4-bromophenyl)butanoic acid has a molecular weight of 322.00 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-bromophenyl)butanoic acid is sourced from PubChem (CID 84604623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).