3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile

C16H14BrNO — CID 115481262

IUPAC3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1ccc(Br)cc1)c1cccc(C#N)c1
InChIInChI=1S/C16H14BrNO/c1-16(19,10-12-5-7-15(17)8-6-12)14-4-2-3-13(9-14)11-18/h2-9,19H,10H2,1H3
InChIKeyMWKJRWIUHKZMSJ-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.77
Rot. Bonds3

About 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile

3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 115481262) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID115481262
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1ccc(Br)cc1)c1cccc(C#N)c1
InChIInChI=1S/C16H14BrNO/c1-16(19,10-12-5-7-15(17)8-6-12)14-4-2-3-13(9-14)11-18/h2-9,19H,10H2,1H3
InChIKeyMWKJRWIUHKZMSJ-UHFFFAOYSA-N
XLogP3.77
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286
3-[1-(5-ethyl-2-pyridinyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481461
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
2-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 65145339
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481288
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile (CID 115481262) is 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile is CC(O)(Cc1ccc(Br)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is MWKJRWIUHKZMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-16(19,10-12-5-7-15(17)8-6-12)14-4-2-3-13(9-14)11-18/h2-9,19H,10H2,1H3.
What are the key properties of 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile?
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 115481262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).