2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol

C17H18BrFO2 — CID 79444855

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
SMILESCc1cccc(C(CO)(CO)Cc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H18BrFO2/c1-12-3-2-4-14(7-12)17(10-20,11-21)9-13-5-6-16(19)15(18)8-13/h2-8,20-21H,9-11H2,1H3
InChIKeyHFJWVZXMUZVZNI-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.36
Rot. Bonds5

About 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol

2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol (PubChem CID 79444855) has the molecular formula C17H18BrFO2 and a molecular weight of 353.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
PubChem CID79444855
Molecular FormulaC17H18BrFO2
Molecular Weight353.23 g/mol
Exact Mass352.05
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
SMILESCc1cccc(C(CO)(CO)Cc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H18BrFO2/c1-12-3-2-4-14(7-12)17(10-20,11-21)9-13-5-6-16(19)15(18)8-13/h2-8,20-21H,9-11H2,1H3
InChIKeyHFJWVZXMUZVZNI-UHFFFAOYSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol
CID 79445490
2-(aminomethyl)-3-(3-bromo-4-fluorophenyl)-2-phenylpropan-1-ol
CID 106508120
2-[(4-bromo-2-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444863
2-(aminomethyl)-3-(3-bromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507304
2-(4-chlorophenyl)-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79450583
2-(aminomethyl)-3-(5-bromo-2-fluorophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507335
2-(aminomethyl)-3-(3,5-difluorophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507369
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
CID 79446093
2-(3-fluorophenyl)-2-[(3-methoxyphenyl)methyl]propane-1,3-diol
CID 79445073
2-(aminomethyl)-3-(3,4-difluorophenyl)-2-(3-fluorophenyl)propan-1-ol
CID 106507128
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol (CID 79444855) is 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol is Cc1cccc(C(CO)(CO)Cc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol?
The InChIKey is HFJWVZXMUZVZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO2/c1-12-3-2-4-14(7-12)17(10-20,11-21)9-13-5-6-16(19)15(18)8-13/h2-8,20-21H,9-11H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol?
2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol has a molecular weight of 353.23 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79444855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).