2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol

C12H16F3NO3 — CID 171264165

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
SMILESCC(C)[C@H](O)[C@H](N)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C12H16F3NO3/c1-6(2)11(18)10(16)8-5-7(3-4-9(8)17)19-12(13,14)15/h3-6,10-11,17-18H,16H2,1-2H3/t10-,11+/m1/s1
InChIKeyWHPUFYMPHHGRLS-MNOVXSKESA-N
MW279.26 g/mol
LogP2.31
Rot. Bonds4

About 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol

2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol (PubChem CID 171264165) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
PubChem CID171264165
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
SMILESCC(C)[C@H](O)[C@H](N)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C12H16F3NO3/c1-6(2)11(18)10(16)8-5-7(3-4-9(8)17)19-12(13,14)15/h3-6,10-11,17-18H,16H2,1-2H3/t10-,11+/m1/s1
InChIKeyWHPUFYMPHHGRLS-MNOVXSKESA-N
XLogP2.31
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171269844
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171271935
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol
CID 171264157
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
ethyl (3R)-3-amino-2-fluoro-3-[2-hydroxy-5-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243090
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171269839
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171210160
2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol (CID 171264165) is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol is CC(C)[C@H](O)[C@H](N)c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol?
The InChIKey is WHPUFYMPHHGRLS-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-6(2)11(18)10(16)8-5-7(3-4-9(8)17)19-12(13,14)15/h3-6,10-11,17-18H,16H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol?
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol has a molecular weight of 279.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 171264165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).