2-benzyl-2-(3-bromophenyl)propane-1,3-diol

C16H17BrO2 — CID 79447171

IUPAC2-benzyl-2-(3-bromophenyl)propane-1,3-diol
SMILESOCC(CO)(Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H17BrO2/c17-15-8-4-7-14(9-15)16(11-18,12-19)10-13-5-2-1-3-6-13/h1-9,18-19H,10-12H2
InChIKeyWTQHJTQOWXEAHT-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.91
Rot. Bonds5

About 2-benzyl-2-(3-bromophenyl)propane-1,3-diol

2-benzyl-2-(3-bromophenyl)propane-1,3-diol (PubChem CID 79447171) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-benzyl-2-(3-bromophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-benzyl-2-(3-bromophenyl)propane-1,3-diol
PubChem CID79447171
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name2-benzyl-2-(3-bromophenyl)propane-1,3-diol
SMILESOCC(CO)(Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H17BrO2/c17-15-8-4-7-14(9-15)16(11-18,12-19)10-13-5-2-1-3-6-13/h1-9,18-19H,10-12H2
InChIKeyWTQHJTQOWXEAHT-UHFFFAOYSA-N
XLogP2.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
CID 79450772
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene
CID 79444048
2-(aminomethyl)-3-(3-bromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507304
2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol
CID 79448373
2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol
CID 106870763
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
CID 79456010
2-[(3,5-difluorophenyl)methyl]-2-phenylpropane-1,3-diol
CID 105411067
2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol
CID 122239688
(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
3-amino-2,2-bis(3-bromophenyl)propan-1-ol
CID 129196579
1-bromo-3-[(3-bromophenyl)-diphenylmethyl]benzene
CID 140824221
(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
CID 142383072

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(3-bromophenyl)propane-1,3-diol?
The IUPAC name of 2-benzyl-2-(3-bromophenyl)propane-1,3-diol (CID 79447171) is 2-benzyl-2-(3-bromophenyl)propane-1,3-diol.
What is the SMILES notation for 2-benzyl-2-(3-bromophenyl)propane-1,3-diol?
The canonical SMILES for 2-benzyl-2-(3-bromophenyl)propane-1,3-diol is OCC(CO)(Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 2-benzyl-2-(3-bromophenyl)propane-1,3-diol?
The InChIKey is WTQHJTQOWXEAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c17-15-8-4-7-14(9-15)16(11-18,12-19)10-13-5-2-1-3-6-13/h1-9,18-19H,10-12H2.
What are the key properties of 2-benzyl-2-(3-bromophenyl)propane-1,3-diol?
2-benzyl-2-(3-bromophenyl)propane-1,3-diol has a molecular weight of 321.21 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(3-bromophenyl)propane-1,3-diol is sourced from PubChem (CID 79447171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).