2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol

C17H18BrClO2 — CID 106870763

IUPAC2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol
SMILESCc1ccc(CC(CO)(CO)c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C17H18BrClO2/c1-12-5-6-13(16(19)7-12)9-17(10-20,11-21)14-3-2-4-15(18)8-14/h2-8,20-21H,9-11H2,1H3
InChIKeyADUYXBLQABTKGW-UHFFFAOYSA-N
MW369.69 g/mol
LogP3.88
Rot. Bonds5

About 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol

2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol (PubChem CID 106870763) has the molecular formula C17H18BrClO2 and a molecular weight of 369.69 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol
PubChem CID106870763
Molecular FormulaC17H18BrClO2
Molecular Weight369.69 g/mol
Exact Mass368.02
IUPAC Name2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol
SMILESCc1ccc(CC(CO)(CO)c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C17H18BrClO2/c1-12-5-6-13(16(19)7-12)9-17(10-20,11-21)14-3-2-4-15(18)8-14/h2-8,20-21H,9-11H2,1H3
InChIKeyADUYXBLQABTKGW-UHFFFAOYSA-N
XLogP3.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444863
2-benzyl-2-(3-bromophenyl)propane-1,3-diol
CID 79447171
2-(3-bromophenyl)-1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 55187527
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-(aminomethyl)-3-(5-bromo-2-fluorophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507335
1-(3-bromophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865689
1-(2-chloro-4-methylphenyl)-2-(3,5-dimethylphenyl)propan-2-ol
CID 106866548
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]-4-methylbenzene
CID 106870780
2-[(2-bromo-4-fluorophenyl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
CID 79445085
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864006
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol?
The IUPAC name of 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol (CID 106870763) is 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol?
The canonical SMILES for 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol is Cc1ccc(CC(CO)(CO)c2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol?
The InChIKey is ADUYXBLQABTKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO2/c1-12-5-6-13(16(19)7-12)9-17(10-20,11-21)14-3-2-4-15(18)8-14/h2-8,20-21H,9-11H2,1H3.
What are the key properties of 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol?
2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol has a molecular weight of 369.69 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[(2-chloro-4-methylphenyl)methyl]propane-1,3-diol is sourced from PubChem (CID 106870763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).