2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol

C9H10F3NO2 — CID 66511004

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
SMILESCOc1ccc([C@H](N)C(F)(F)F)c(O)c1
InChIInChI=1S/C9H10F3NO2/c1-15-5-2-3-6(7(14)4-5)8(13)9(10,11)12/h2-4,8,14H,13H2,1H3/t8-/m0/s1
InChIKeyBMXTZUGFOHMXKI-QMMMGPOBSA-N
MW221.18 g/mol
LogP1.96
Rot. Bonds2

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol (PubChem CID 66511004) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
PubChem CID66511004
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
SMILESCOc1ccc([C@H](N)C(F)(F)F)c(O)c1
InChIInChI=1S/C9H10F3NO2/c1-15-5-2-3-6(7(14)4-5)8(13)9(10,11)12/h2-4,8,14H,13H2,1H3/t8-/m0/s1
InChIKeyBMXTZUGFOHMXKI-QMMMGPOBSA-N
XLogP1.96
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2,2-dimethylpropyl]-5-methoxyphenol;hydrochloride
CID 171239815
2,2,2-trifluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43561288
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 43561856
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
CID 171200659
(1R)-2,2,2-trifluoro-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 171242886
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
CID 66512553

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol (CID 66511004) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol is COc1ccc([C@H](N)C(F)(F)F)c(O)c1.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol?
The InChIKey is BMXTZUGFOHMXKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-15-5-2-3-6(7(14)4-5)8(13)9(10,11)12/h2-4,8,14H,13H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol has a molecular weight of 221.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol is sourced from PubChem (CID 66511004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).