2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol

C13H18Cl2O3 — CID 174708997

IUPAC2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol
SMILESCCC(C)(O)Cc1ccccc1.O=C(O)C(Cl)Cl
InChIInChI=1S/C11H16O.C2H2Cl2O2/c1-3-11(2,12)9-10-7-5-4-6-8-10;3-1(4)2(5)6/h4-8,12H,3,9H2,1-2H3;1H,(H,5,6)
InChIKeyAERLXXRZDPJFCW-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.26
Rot. Bonds4

About 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol

2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol (PubChem CID 174708997) has the molecular formula C13H18Cl2O3 and a molecular weight of 293.19 g/mol. Its IUPAC name is 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol
PubChem CID174708997
Molecular FormulaC13H18Cl2O3
Molecular Weight293.19 g/mol
Exact Mass292.06
IUPAC Name2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol
SMILESCCC(C)(O)Cc1ccccc1.O=C(O)C(Cl)Cl
InChIInChI=1S/C11H16O.C2H2Cl2O2/c1-3-11(2,12)9-10-7-5-4-6-8-10;3-1(4)2(5)6/h4-8,12H,3,9H2,1-2H3;1H,(H,5,6)
InChIKeyAERLXXRZDPJFCW-UHFFFAOYSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101
(2-ethyl-2-methylbutyl)benzene
CID 123641908
2-benzyl-2-hydroxybutanoic acid
CID 22013212
3-methylpentan-3-ol;2-methyl-4-phenylbutan-2-ol
CID 69277375
2-benzyl-2-methylbutanoate
CID 53446573
3-hydroxy-N,N,3-trimethyl-4-phenylbutanamide
CID 102147663
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
2,5-dimethyl-1-phenylhexan-2-ol
CID 63011565
azane;3-benzylpentan-3-ol
CID 173295411
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
benzoic acid;bis(3,5-dimethylheptane-3,5-diol)
CID 175418434

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol?
The IUPAC name of 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol (CID 174708997) is 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol.
What is the SMILES notation for 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol?
The canonical SMILES for 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol is CCC(C)(O)Cc1ccccc1.O=C(O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol?
The InChIKey is AERLXXRZDPJFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C2H2Cl2O2/c1-3-11(2,12)9-10-7-5-4-6-8-10;3-1(4)2(5)6/h4-8,12H,3,9H2,1-2H3;1H,(H,5,6).
What are the key properties of 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol?
2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol has a molecular weight of 293.19 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetic acid;2-methyl-1-phenylbutan-2-ol is sourced from PubChem (CID 174708997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).