2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol

C12H16Cl2O — CID 164893101

IUPAC2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol
SMILESCc1cc(C(C)C)cc(C(O)C(Cl)Cl)c1
InChIInChI=1S/C12H16Cl2O/c1-7(2)9-4-8(3)5-10(6-9)11(15)12(13)14/h4-7,11-12,15H,1-3H3
InChIKeyNTVRRXRTXDWUIY-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.96
Rot. Bonds3

About 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol

2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol (PubChem CID 164893101) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol.

Molecular Properties

Compound Name2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol
PubChem CID164893101
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol
SMILESCc1cc(C(C)C)cc(C(O)C(Cl)Cl)c1
InChIInChI=1S/C12H16Cl2O/c1-7(2)9-4-8(3)5-10(6-9)11(15)12(13)14/h4-7,11-12,15H,1-3H3
InChIKeyNTVRRXRTXDWUIY-UHFFFAOYSA-N
XLogP3.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.96
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

(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
[3-(dihydroxymethyl)-5-methylphenyl]methanediol
CID 20583677
CID 175757661
CID 175757661
magnesium;1,3,5-tri(propan-2-yl)benzene;dibromide
CID 175275405
2,2-dichloro-1-(3-methyl-5-phenylmethoxyphenyl)ethanol
CID 164893153
3-amino-1-(3,5-dimethylphenyl)-2-methylpropan-1-ol
CID 65190666
1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid
CID 174852195
sodium 3-methyl-5-propan-2-ylphenolate
CID 23680655
1-(3,5-dimethylphenyl)-2-methylpentan-1-ol
CID 63901831
1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692
1-(3-bromo-5-methylphenyl)ethanol
CID 84680750
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol?
The IUPAC name of 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol (CID 164893101) is 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol.
What is the SMILES notation for 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol?
The canonical SMILES for 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol is Cc1cc(C(C)C)cc(C(O)C(Cl)Cl)c1.
What is the InChIKey of 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol?
The InChIKey is NTVRRXRTXDWUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O/c1-7(2)9-4-8(3)5-10(6-9)11(15)12(13)14/h4-7,11-12,15H,1-3H3.
What are the key properties of 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol?
2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol has a molecular weight of 247.16 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol is sourced from PubChem (CID 164893101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).