2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol

C8H6BrF4NO — CID 66511972

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol
SMILESN[C@@H](c1c(O)cc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C8H6BrF4NO/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1
InChIKeyRCTKBDQNJMYVCL-ZETCQYMHSA-N
MW288.04 g/mol
LogP2.86
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol (PubChem CID 66511972) has the molecular formula C8H6BrF4NO and a molecular weight of 288.04 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol
PubChem CID66511972
Molecular FormulaC8H6BrF4NO
Molecular Weight288.04 g/mol
Exact Mass286.96
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol
SMILESN[C@@H](c1c(O)cc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C8H6BrF4NO/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1
InChIKeyRCTKBDQNJMYVCL-ZETCQYMHSA-N
XLogP2.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
CID 171252875
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride
CID 171252076
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline
CID 66511460
1-(4-bromo-2,6-difluorophenyl)ethanamine
CID 67403497
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
CID 66510899
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256549
(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)-2,2,2-trifluoroethanamine
CID 131053112
(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171206711
(1S)-1-amino-1-(4-bromo-2,6-difluorophenyl)propan-2-ol
CID 130722751
(2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)ethanol;hydrochloride
CID 171206728

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol (CID 66511972) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol is N[C@@H](c1c(O)cc(Br)cc1F)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol?
The InChIKey is RCTKBDQNJMYVCL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6BrF4NO/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol has a molecular weight of 288.04 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol is sourced from PubChem (CID 66511972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).