2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride

C11H15ClF3NO3 — CID 171210167

IUPAC2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@H](CCCO)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C11H14F3NO3.ClH/c12-11(13,14)18-7-3-4-10(17)8(6-7)9(15)2-1-5-16;/h3-4,6,9,16-17H,1-2,5,15H2;1H/t9-;/m1./s1
InChIKeyOEWAAJJAVIEWBF-SBSPUUFOSA-N
MW301.69 g/mol
LogP2.48
Rot. Bonds5

About 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride

2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171210167) has the molecular formula C11H15ClF3NO3 and a molecular weight of 301.69 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171210167
Molecular FormulaC11H15ClF3NO3
Molecular Weight301.69 g/mol
Exact Mass301.07
IUPAC Name2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.N[C@H](CCCO)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C11H14F3NO3.ClH/c12-11(13,14)18-7-3-4-10(17)8(6-7)9(15)2-1-5-16;/h3-4,6,9,16-17H,1-2,5,15H2;1H/t9-;/m1./s1
InChIKeyOEWAAJJAVIEWBF-SBSPUUFOSA-N
XLogP2.48
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 52.48
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-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
CID 55265459
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233656
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride (CID 171210167) is 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride is Cl.N[C@H](CCCO)c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is OEWAAJJAVIEWBF-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H14F3NO3.ClH/c12-11(13,14)18-7-3-4-10(17)8(6-7)9(15)2-1-5-16;/h3-4,6,9,16-17H,1-2,5,15H2;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride?
2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 301.69 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171210167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).