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

C16H15Br2FO2 — CID 79445490

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol
SMILESOCC(CO)(Cc1ccc(F)c(Br)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H15Br2FO2/c17-13-4-2-12(3-5-13)16(9-20,10-21)8-11-1-6-15(19)14(18)7-11/h1-7,20-21H,8-10H2
InChIKeyWNTMLSVZZHIEQF-UHFFFAOYSA-N
MW418.10 g/mol
LogP3.82
Rot. Bonds5

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

2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol (PubChem CID 79445490) has the molecular formula C16H15Br2FO2 and a molecular weight of 418.10 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol
PubChem CID79445490
Molecular FormulaC16H15Br2FO2
Molecular Weight418.10 g/mol
Exact Mass415.94
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol
SMILESOCC(CO)(Cc1ccc(F)c(Br)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H15Br2FO2/c17-13-4-2-12(3-5-13)16(9-20,10-21)8-11-1-6-15(19)14(18)7-11/h1-7,20-21H,8-10H2
InChIKeyWNTMLSVZZHIEQF-UHFFFAOYSA-N
XLogP3.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.10
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-3-(3-bromo-4-fluorophenyl)-2-phenylpropan-1-ol
CID 106508120
2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444855
2-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]propane-1,3-diol
CID 82927101
2-(4-bromophenyl)-2-[(4-ethylphenyl)methyl]propane-1,3-diol
CID 79445511
2-[(3-bromophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
CID 79450772
2-[(4-bromo-2-fluorophenyl)methyl]-2-(4-chlorophenyl)propane-1,3-diol
CID 79444446
2-[(3-bromo-4-fluorophenyl)methyl]-2-fluorobutan-1-amine
CID 112565924
1-bromo-4-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]benzene
CID 79456088
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
2-[(2,5-difluorophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
CID 79444671
2-bromo-4-[3-bromo-2-(bromomethyl)-2-(2-methylphenyl)propyl]-1-fluorobenzene
CID 79446093
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
CID 3256503

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol (CID 79445490) is 2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol is OCC(CO)(Cc1ccc(F)c(Br)c1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol?
The InChIKey is WNTMLSVZZHIEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2FO2/c17-13-4-2-12(3-5-13)16(9-20,10-21)8-11-1-6-15(19)14(18)7-11/h1-7,20-21H,8-10H2.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol?
2-[(3-bromo-4-fluorophenyl)methyl]-2-(4-bromophenyl)propane-1,3-diol has a molecular weight of 418.10 g/mol, XLogP of 3.82, 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-(4-bromophenyl)propane-1,3-diol is sourced from PubChem (CID 79445490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).