2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol

C14H18BrF3O3 — CID 79445713

IUPAC2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol
SMILESOCC(CO)(CCCOCC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C14H18BrF3O3/c15-12-5-2-1-4-11(12)13(8-19,9-20)6-3-7-21-10-14(16,17)18/h1-2,4-5,19-20H,3,6-10H2
InChIKeyXETRQHIXJLMPGX-UHFFFAOYSA-N
MW371.19 g/mol
LogP3.03
Rot. Bonds8

About 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol

2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol (PubChem CID 79445713) has the molecular formula C14H18BrF3O3 and a molecular weight of 371.19 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol
PubChem CID79445713
Molecular FormulaC14H18BrF3O3
Molecular Weight371.19 g/mol
Exact Mass370.04
IUPAC Name2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol
SMILESOCC(CO)(CCCOCC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C14H18BrF3O3/c15-12-5-2-1-4-11(12)13(8-19,9-20)6-3-7-21-10-14(16,17)18/h1-2,4-5,19-20H,3,6-10H2
InChIKeyXETRQHIXJLMPGX-UHFFFAOYSA-N
XLogP3.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol?
The IUPAC name of 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol (CID 79445713) is 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol.
What is the SMILES notation for 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol?
The canonical SMILES for 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol is OCC(CO)(CCCOCC(F)(F)F)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol?
The InChIKey is XETRQHIXJLMPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3O3/c15-12-5-2-1-4-11(12)13(8-19,9-20)6-3-7-21-10-14(16,17)18/h1-2,4-5,19-20H,3,6-10H2.
What are the key properties of 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol?
2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol has a molecular weight of 371.19 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol is sourced from PubChem (CID 79445713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).