(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride

C13H19ClF3NO2 — CID 171269180

IUPAC(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(OC)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO2.ClH/c1-3-4-11(18)12(17)9-6-5-8(19-2)7-10(9)13(14,15)16;/h5-7,11-12,18H,3-4,17H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyJHZIEGLIAJOZIW-LYCTWNKOSA-N
MW313.75 g/mol
LogP3.30
Rot. Bonds5

About (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride (PubChem CID 171269180) has the molecular formula C13H19ClF3NO2 and a molecular weight of 313.75 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
PubChem CID171269180
Molecular FormulaC13H19ClF3NO2
Molecular Weight313.75 g/mol
Exact Mass313.11
IUPAC Name(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(OC)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO2.ClH/c1-3-4-11(18)12(17)9-6-5-8(19-2)7-10(9)13(14,15)16;/h5-7,11-12,18H,3-4,17H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyJHZIEGLIAJOZIW-LYCTWNKOSA-N
XLogP3.30
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171269178
(2R,3R)-3-amino-1,1,1-trifluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263503
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
1-heptan-4-yl-4-methoxy-2-(trifluoromethyl)benzene
CID 134265966
3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 170875043
(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227736
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
CID 171267548
(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171249128
(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride (CID 171269180) is (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1ccc(OC)cc1C(F)(F)F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The InChIKey is JHZIEGLIAJOZIW-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H18F3NO2.ClH/c1-3-4-11(18)12(17)9-6-5-8(19-2)7-10(9)13(14,15)16;/h5-7,11-12,18H,3-4,17H2,1-2H3;1H/t11-,12+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride has a molecular weight of 313.75 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride is sourced from PubChem (CID 171269180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).