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

C16H16BrFO2 — CID 79450772

IUPAC2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
SMILESOCC(CO)(Cc1cccc(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C16H16BrFO2/c17-14-3-1-2-12(8-14)9-16(10-19,11-20)13-4-6-15(18)7-5-13/h1-8,19-20H,9-11H2
InChIKeyAYFXFNUCJBWQJL-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.05
Rot. Bonds5

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

2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol (PubChem CID 79450772) has the molecular formula C16H16BrFO2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
PubChem CID79450772
Molecular FormulaC16H16BrFO2
Molecular Weight339.20 g/mol
Exact Mass338.03
IUPAC Name2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
SMILESOCC(CO)(Cc1cccc(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C16H16BrFO2/c17-14-3-1-2-12(8-14)9-16(10-19,11-20)13-4-6-15(18)7-5-13/h1-8,19-20H,9-11H2
InChIKeyAYFXFNUCJBWQJL-UHFFFAOYSA-N
XLogP3.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905
2-benzyl-2-(3-bromophenyl)propane-1,3-diol
CID 79447171
2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol
CID 122239688
1-bromo-4-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]benzene
CID 79456088
2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol
CID 79445490
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
CID 79456010
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]benzene
CID 79453552
2-(aminomethyl)-3-(3-bromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507304
2-(aminomethyl)-3-(3-fluorophenyl)-2-phenylpropan-1-ol
CID 106508050
2-[(3,5-difluorophenyl)methyl]-2-phenylpropane-1,3-diol
CID 105411067
2-[(2,5-difluorophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
CID 79444671
2-(aminomethyl)-3-(3-bromo-5-fluorophenyl)-2-phenylpropan-1-ol
CID 106508102

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol (CID 79450772) is 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol is OCC(CO)(Cc1cccc(Br)c1)c1ccc(F)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol?
The InChIKey is AYFXFNUCJBWQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO2/c17-14-3-1-2-12(8-14)9-16(10-19,11-20)13-4-6-15(18)7-5-13/h1-8,19-20H,9-11H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol?
2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol has a molecular weight of 339.20 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 79450772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).