acetonitrile;2-(4-bromophenyl)ethanol;ethane

C12H18BrNO — CID 162439608

IUPACacetonitrile;2-(4-bromophenyl)ethanol;ethane
SMILESCC.CC#N.OCCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO.C2H3N.C2H6/c9-8-3-1-7(2-4-8)5-6-10;1-2-3;1-2/h1-4,10H,5-6H2;1H3;1-2H3
InChIKeyAOCZHRURSLPKNI-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.54
Rot. Bonds2

About acetonitrile;2-(4-bromophenyl)ethanol;ethane

acetonitrile;2-(4-bromophenyl)ethanol;ethane (PubChem CID 162439608) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is acetonitrile;2-(4-bromophenyl)ethanol;ethane.

Molecular Properties

Compound Nameacetonitrile;2-(4-bromophenyl)ethanol;ethane
PubChem CID162439608
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Nameacetonitrile;2-(4-bromophenyl)ethanol;ethane
SMILESCC.CC#N.OCCc1ccc(Br)cc1
InChIInChI=1S/C8H9BrO.C2H3N.C2H6/c9-8-3-1-7(2-4-8)5-6-10;1-2-3;1-2/h1-4,10H,5-6H2;1H3;1-2H3
InChIKeyAOCZHRURSLPKNI-UHFFFAOYSA-N
XLogP3.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(4-bromophenyl)ethanol;ethane?
The IUPAC name of acetonitrile;2-(4-bromophenyl)ethanol;ethane (CID 162439608) is acetonitrile;2-(4-bromophenyl)ethanol;ethane.
What is the SMILES notation for acetonitrile;2-(4-bromophenyl)ethanol;ethane?
The canonical SMILES for acetonitrile;2-(4-bromophenyl)ethanol;ethane is CC.CC#N.OCCc1ccc(Br)cc1.
What is the InChIKey of acetonitrile;2-(4-bromophenyl)ethanol;ethane?
The InChIKey is AOCZHRURSLPKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO.C2H3N.C2H6/c9-8-3-1-7(2-4-8)5-6-10;1-2-3;1-2/h1-4,10H,5-6H2;1H3;1-2H3.
What are the key properties of acetonitrile;2-(4-bromophenyl)ethanol;ethane?
acetonitrile;2-(4-bromophenyl)ethanol;ethane has a molecular weight of 272.19 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-(4-bromophenyl)ethanol;ethane is sourced from PubChem (CID 162439608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).