(1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol

C12H17ClO2 — CID 135007218

IUPAC(1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)[C@H](CO)[C@@H](O)c1ccccc1Cl
InChIInChI=1S/C12H17ClO2/c1-8(2)10(7-14)12(15)9-5-3-4-6-11(9)13/h3-6,8,10,12,14-15H,7H2,1-2H3/t10-,12-/m0/s1
InChIKeyYMLWWKJWIMPAMP-JQWIXIFHSA-N
MW228.72 g/mol
LogP2.64
Rot. Bonds4

About (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol

(1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol (PubChem CID 135007218) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol
PubChem CID135007218
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name(1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)[C@H](CO)[C@@H](O)c1ccccc1Cl
InChIInChI=1S/C12H17ClO2/c1-8(2)10(7-14)12(15)9-5-3-4-6-11(9)13/h3-6,8,10,12,14-15H,7H2,1-2H3/t10-,12-/m0/s1
InChIKeyYMLWWKJWIMPAMP-JQWIXIFHSA-N
XLogP2.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol (CID 135007218) is (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol is CC(C)[C@H](CO)[C@@H](O)c1ccccc1Cl.
What is the InChIKey of (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol?
The InChIKey is YMLWWKJWIMPAMP-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-8(2)10(7-14)12(15)9-5-3-4-6-11(9)13/h3-6,8,10,12,14-15H,7H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol?
(1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol has a molecular weight of 228.72 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(2-chlorophenyl)-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 135007218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).