2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol

C14H14BrFO2S — CID 79450241

IUPAC2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
SMILESOCC(CO)(Cc1ccc(Br)s1)c1cccc(F)c1
InChIInChI=1S/C14H14BrFO2S/c15-13-5-4-12(19-13)7-14(8-17,9-18)10-2-1-3-11(16)6-10/h1-6,17-18H,7-9H2
InChIKeyIUCVIXMABSODNI-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.11
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol

2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol (PubChem CID 79450241) has the molecular formula C14H14BrFO2S and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
PubChem CID79450241
Molecular FormulaC14H14BrFO2S
Molecular Weight345.23 g/mol
Exact Mass343.99
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol
SMILESOCC(CO)(Cc1ccc(Br)s1)c1cccc(F)c1
InChIInChI=1S/C14H14BrFO2S/c15-13-5-4-12(19-13)7-14(8-17,9-18)10-2-1-3-11(16)6-10/h1-6,17-18H,7-9H2
InChIKeyIUCVIXMABSODNI-UHFFFAOYSA-N
XLogP3.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol (CID 79450241) is 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol is OCC(CO)(Cc1ccc(Br)s1)c1cccc(F)c1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol?
The InChIKey is IUCVIXMABSODNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO2S/c15-13-5-4-12(19-13)7-14(8-17,9-18)10-2-1-3-11(16)6-10/h1-6,17-18H,7-9H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol?
2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol has a molecular weight of 345.23 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 79450241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).