2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid

C11H12ClIO2 — CID 175517588

IUPAC2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid
SMILESCC(CI)C(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClIO2/c1-7(6-13)10(11(14)15)8-2-4-9(12)5-3-8/h2-5,7,10H,6H2,1H3,(H,14,15)
InChIKeyRRKPOKDNTFUQMX-UHFFFAOYSA-N
MW338.57 g/mol
LogP3.58
Rot. Bonds4

About 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid

2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid (PubChem CID 175517588) has the molecular formula C11H12ClIO2 and a molecular weight of 338.57 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid
PubChem CID175517588
Molecular FormulaC11H12ClIO2
Molecular Weight338.57 g/mol
Exact Mass337.96
IUPAC Name2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid
SMILESCC(CI)C(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClIO2/c1-7(6-13)10(11(14)15)8-2-4-9(12)5-3-8/h2-5,7,10H,6H2,1H3,(H,14,15)
InChIKeyRRKPOKDNTFUQMX-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-hydroxyphenyl)-3-methylpentanoic acid
CID 83820428
2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid
CID 57022881
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 62627629
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 156800867
(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107834611
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 67538089

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid (CID 175517588) is 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid is CC(CI)C(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid?
The InChIKey is RRKPOKDNTFUQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIO2/c1-7(6-13)10(11(14)15)8-2-4-9(12)5-3-8/h2-5,7,10H,6H2,1H3,(H,14,15).
What are the key properties of 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid?
2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid has a molecular weight of 338.57 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-iodo-3-methylbutanoic acid is sourced from PubChem (CID 175517588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).