2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol

C9H8BrF3O2 — CID 66582585

IUPAC2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol
SMILESOCC(O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H8BrF3O2/c10-7-3-1-6(2-4-7)8(15,5-14)9(11,12)13/h1-4,14-15H,5H2
InChIKeyQQAGDRREPSCFLE-UHFFFAOYSA-N
MW285.06 g/mol
LogP2.19
Rot. Bonds2

About 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol

2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol (PubChem CID 66582585) has the molecular formula C9H8BrF3O2 and a molecular weight of 285.06 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol
PubChem CID66582585
Molecular FormulaC9H8BrF3O2
Molecular Weight285.06 g/mol
Exact Mass283.97
IUPAC Name2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol
SMILESOCC(O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H8BrF3O2/c10-7-3-1-6(2-4-7)8(15,5-14)9(11,12)13/h1-4,14-15H,5H2
InChIKeyQQAGDRREPSCFLE-UHFFFAOYSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol (CID 66582585) is 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol is OCC(O)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is QQAGDRREPSCFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2/c10-7-3-1-6(2-4-7)8(15,5-14)9(11,12)13/h1-4,14-15H,5H2.
What are the key properties of 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol?
2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 285.06 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 66582585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).