(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride

C14H21ClF3NO2 — CID 171266308

IUPAC(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1OC.Cl
InChIInChI=1S/C14H20F3NO2.ClH/c1-4-8(2)13(19)12(18)10-6-5-9(14(15,16)17)7-11(10)20-3;/h5-8,12-13,19H,4,18H2,1-3H3;1H/t8?,12-,13+;/m1./s1
InChIKeyKAUGFKSNMKCLMM-MMZUFKNZSA-N
MW327.77 g/mol
LogP3.54
Rot. Bonds5

About (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride (PubChem CID 171266308) has the molecular formula C14H21ClF3NO2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
PubChem CID171266308
Molecular FormulaC14H21ClF3NO2
Molecular Weight327.77 g/mol
Exact Mass327.12
IUPAC Name(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1OC.Cl
InChIInChI=1S/C14H20F3NO2.ClH/c1-4-8(2)13(19)12(18)10-6-5-9(14(15,16)17)7-11(10)20-3;/h5-8,12-13,19H,4,18H2,1-3H3;1H/t8?,12-,13+;/m1./s1
InChIKeyKAUGFKSNMKCLMM-MMZUFKNZSA-N
XLogP3.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271952
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171269178
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245204
(1R,2S)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol
CID 171271961
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820747
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171268211

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride (CID 171266308) is (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride is CCC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1OC.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The InChIKey is KAUGFKSNMKCLMM-MMZUFKNZSA-N. The full InChI is InChI=1S/C14H20F3NO2.ClH/c1-4-8(2)13(19)12(18)10-6-5-9(14(15,16)17)7-11(10)20-3;/h5-8,12-13,19H,4,18H2,1-3H3;1H/t8?,12-,13+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride has a molecular weight of 327.77 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 171266308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).