2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride

C11H14Cl2O2 — CID 140979566

IUPAC2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride
SMILESCC(C)C(Cl)(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C11H13ClO2.ClH/c1-8(2)11(12,10(13)14)9-6-4-3-5-7-9;/h3-8H,1-2H3,(H,13,14);1H
InChIKeyLDCSTAKPHPEEIB-UHFFFAOYSA-N
MW249.14 g/mol
LogP3.28
Rot. Bonds3

About 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride

2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride (PubChem CID 140979566) has the molecular formula C11H14Cl2O2 and a molecular weight of 249.14 g/mol. Its IUPAC name is 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride
PubChem CID140979566
Molecular FormulaC11H14Cl2O2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride
SMILESCC(C)C(Cl)(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C11H13ClO2.ClH/c1-8(2)11(12,10(13)14)9-6-4-3-5-7-9;/h3-8H,1-2H3,(H,13,14);1H
InChIKeyLDCSTAKPHPEEIB-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 53.28
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

(3-chloro-4-methyl-3-phenylpent-1-en-2-yl)-triphenylsilane
CID 134900948
2-chloro-2-(4-chlorophenyl)-3-methyl-N-phenylbutanamide
CID 177306140
lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid
CID 174968652
1-chloro-1,1-diphenylpropan-2-ol
CID 174806376
2-ethoxy-3-methyl-2-phenylbutanoic acid
CID 15450552
3-amino-2-methyl-2-phenylbutanoic acid
CID 67114284
bis(2-methyl-1,1-diphenylpropyl) carbonate
CID 70626235
2-acetamido-3-methyl-2-phenylbutanoic acid
CID 63701624
2,2-dibromo-2-phenylacetyl chloride
CID 56990356
potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
CID 139411731
2-(diethylamino)-3-methyl-2-phenylbutanoic acid
CID 61340321
2-[acetyl(propan-2-yl)amino]-3-methyl-2-phenylbutanoic acid
CID 63704049

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride?
The IUPAC name of 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride (CID 140979566) is 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride?
The canonical SMILES for 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride is CC(C)C(Cl)(C(=O)O)c1ccccc1.Cl.
What is the InChIKey of 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride?
The InChIKey is LDCSTAKPHPEEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2.ClH/c1-8(2)11(12,10(13)14)9-6-4-3-5-7-9;/h3-8H,1-2H3,(H,13,14);1H.
What are the key properties of 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride?
2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride has a molecular weight of 249.14 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 140979566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).