2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol

C9H9BrF3NO — CID 66512038

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol
SMILESCc1cc(O)c([C@H](N)C(F)(F)F)cc1Br
InChIInChI=1S/C9H9BrF3NO/c1-4-2-7(15)5(3-6(4)10)8(14)9(11,12)13/h2-3,8,15H,14H2,1H3/t8-/m0/s1
InChIKeyQPTUQEJYHIFBCP-QMMMGPOBSA-N
MW284.08 g/mol
LogP3.03
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol (PubChem CID 66512038) has the molecular formula C9H9BrF3NO and a molecular weight of 284.08 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol
PubChem CID66512038
Molecular FormulaC9H9BrF3NO
Molecular Weight284.08 g/mol
Exact Mass282.98
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol
SMILESCc1cc(O)c([C@H](N)C(F)(F)F)cc1Br
InChIInChI=1S/C9H9BrF3NO/c1-4-2-7(15)5(3-6(4)10)8(14)9(11,12)13/h2-3,8,15H,14H2,1H3/t8-/m0/s1
InChIKeyQPTUQEJYHIFBCP-QMMMGPOBSA-N
XLogP3.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 53.03
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]-4-fluoro-5-methylphenol
CID 66511370
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol
CID 66515434
(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
CID 66513485
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromophenol
CID 130612128
2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethanamine
CID 77128155
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol
CID 66511183
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
CID 81473344

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol (CID 66512038) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol is Cc1cc(O)c([C@H](N)C(F)(F)F)cc1Br.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol?
The InChIKey is QPTUQEJYHIFBCP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9BrF3NO/c1-4-2-7(15)5(3-6(4)10)8(14)9(11,12)13/h2-3,8,15H,14H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol has a molecular weight of 284.08 g/mol, XLogP of 3.03, 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]-4-bromo-5-methylphenol is sourced from PubChem (CID 66512038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).