4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol

C8H6Br2F3NO — CID 66510459

IUPAC4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
SMILESN[C@@H](c1cc(Br)c(O)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H6Br2F3NO/c9-4-1-3(2-5(10)6(4)15)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1
InChIKeyQTDPHZDRCYGBRH-ZETCQYMHSA-N
MW348.94 g/mol
LogP3.48
Rot. Bonds1

About 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol (PubChem CID 66510459) has the molecular formula C8H6Br2F3NO and a molecular weight of 348.94 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
PubChem CID66510459
Molecular FormulaC8H6Br2F3NO
Molecular Weight348.94 g/mol
Exact Mass346.88
IUPAC Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
SMILESN[C@@H](c1cc(Br)c(O)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H6Br2F3NO/c9-4-1-3(2-5(10)6(4)15)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1
InChIKeyQTDPHZDRCYGBRH-ZETCQYMHSA-N
XLogP3.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.94
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol?
The IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol (CID 66510459) is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol?
The canonical SMILES for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol is N[C@@H](c1cc(Br)c(O)c(Br)c1)C(F)(F)F.
What is the InChIKey of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol?
The InChIKey is QTDPHZDRCYGBRH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6Br2F3NO/c9-4-1-3(2-5(10)6(4)15)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol?
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol has a molecular weight of 348.94 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol is sourced from PubChem (CID 66510459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).