3,3-dichloro-2-phenylbutanoic acid

C10H10Cl2O2 — CID 22472453

IUPAC3,3-dichloro-2-phenylbutanoic acid
SMILESCC(Cl)(Cl)C(C(=O)O)c1ccccc1
InChIInChI=1S/C10H10Cl2O2/c1-10(11,12)8(9(13)14)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,13,14)
InChIKeyQUNNLYHIRFCDJA-UHFFFAOYSA-N
MW233.09 g/mol
LogP3.05
Rot. Bonds3

About 3,3-dichloro-2-phenylbutanoic acid

3,3-dichloro-2-phenylbutanoic acid (PubChem CID 22472453) has the molecular formula C10H10Cl2O2 and a molecular weight of 233.09 g/mol. Its IUPAC name is 3,3-dichloro-2-phenylbutanoic acid.

Molecular Properties

Compound Name3,3-dichloro-2-phenylbutanoic acid
PubChem CID22472453
Molecular FormulaC10H10Cl2O2
Molecular Weight233.09 g/mol
Exact Mass232.01
IUPAC Name3,3-dichloro-2-phenylbutanoic acid
SMILESCC(Cl)(Cl)C(C(=O)O)c1ccccc1
InChIInChI=1S/C10H10Cl2O2/c1-10(11,12)8(9(13)14)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,13,14)
InChIKeyQUNNLYHIRFCDJA-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 53.05
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

(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
3-amino-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 70199608
3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
CID 70203026
2-phenylethane-1,1,1,2-tetracarboxylic acid
CID 69124313
3,3-dimethyl-5-oxo-2-phenylhexanoic acid
CID 54456459
3-methyl-2,3-diphenylpentanedioic acid
CID 175851061
1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one
CID 141465013
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
2-hydroxy-2-methyl-4-oxo-3-phenylpentanoic acid
CID 134892401
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-phenylbutanoic acid?
The IUPAC name of 3,3-dichloro-2-phenylbutanoic acid (CID 22472453) is 3,3-dichloro-2-phenylbutanoic acid.
What is the SMILES notation for 3,3-dichloro-2-phenylbutanoic acid?
The canonical SMILES for 3,3-dichloro-2-phenylbutanoic acid is CC(Cl)(Cl)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3,3-dichloro-2-phenylbutanoic acid?
The InChIKey is QUNNLYHIRFCDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2/c1-10(11,12)8(9(13)14)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,13,14).
What are the key properties of 3,3-dichloro-2-phenylbutanoic acid?
3,3-dichloro-2-phenylbutanoic acid has a molecular weight of 233.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-phenylbutanoic acid is sourced from PubChem (CID 22472453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).