3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol

C12H17ClO — CID 177455264

IUPAC3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol
SMILESCC(C)c1ccccc1C(CO)CCl
InChIInChI=1S/C12H17ClO/c1-9(2)11-5-3-4-6-12(11)10(7-13)8-14/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyIULNAUQBKSKMRY-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.12
Rot. Bonds4

About 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol

3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol (PubChem CID 177455264) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol
PubChem CID177455264
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol
SMILESCC(C)c1ccccc1C(CO)CCl
InChIInChI=1S/C12H17ClO/c1-9(2)11-5-3-4-6-12(11)10(7-13)8-14/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyIULNAUQBKSKMRY-UHFFFAOYSA-N
XLogP3.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol?
The IUPAC name of 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol (CID 177455264) is 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol.
What is the SMILES notation for 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol?
The canonical SMILES for 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol is CC(C)c1ccccc1C(CO)CCl.
What is the InChIKey of 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol?
The InChIKey is IULNAUQBKSKMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-9(2)11-5-3-4-6-12(11)10(7-13)8-14/h3-6,9-10,14H,7-8H2,1-2H3.
What are the key properties of 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol?
3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol has a molecular weight of 212.72 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol is sourced from PubChem (CID 177455264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).