2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol

C9H9F4NO2 — CID 66514812

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol
SMILESN[C@H](CO)c1cc(F)c(C(F)(F)F)cc1O
InChIInChI=1S/C9H9F4NO2/c10-6-1-4(7(14)3-15)8(16)2-5(6)9(11,12)13/h1-2,7,15-16H,3,14H2/t7-/m1/s1
InChIKeyAVIOKXHGLWREBS-SSDOTTSWSA-N
MW239.17 g/mol
LogP1.54
Rot. Bonds2

About 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol

2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol (PubChem CID 66514812) has the molecular formula C9H9F4NO2 and a molecular weight of 239.17 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol
PubChem CID66514812
Molecular FormulaC9H9F4NO2
Molecular Weight239.17 g/mol
Exact Mass239.06
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol
SMILESN[C@H](CO)c1cc(F)c(C(F)(F)F)cc1O
InChIInChI=1S/C9H9F4NO2/c10-6-1-4(7(14)3-15)8(16)2-5(6)9(11,12)13/h1-2,7,15-16H,3,14H2/t7-/m1/s1
InChIKeyAVIOKXHGLWREBS-SSDOTTSWSA-N
XLogP1.54
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-[4,5-difluoro-2-(trifluoromethyl)phenyl]ethanol
CID 66515548
(2S)-2-amino-2-[4,5-difluoro-2-(trifluoromethyl)phenyl]ethanol
CID 66515547
2-(1-amino-2-hydroxyethyl)-4-chloro-5-fluorophenol
CID 77129858
2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 91646208
(2S)-2-amino-2-[2-(trifluoromethyl)phenyl]ethanol
CID 66514163
(2S)-2-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethanol
CID 66515534
4-(1-amino-2-hydroxyethyl)-2-fluoro-5-methylphenol
CID 84769631
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
CID 66514552
3-(1-amino-2-hydroxyethyl)-4-fluorophenol
CID 55296620
2-amino-2-[2-(trifluoromethyl)phenyl]ethanol;methane
CID 160725618
2-[(1R)-1-amino-2-hydroxyethyl]-6-(trifluoromethyl)phenol
CID 66514473
2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 84711057

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol (CID 66514812) is 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol is N[C@H](CO)c1cc(F)c(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol?
The InChIKey is AVIOKXHGLWREBS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9F4NO2/c10-6-1-4(7(14)3-15)8(16)2-5(6)9(11,12)13/h1-2,7,15-16H,3,14H2/t7-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol?
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol has a molecular weight of 239.17 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 66514812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).