(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol

C13H18F3NO3 — CID 171271935

IUPAC(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](N)[C@H](O)C(C)C
InChIInChI=1S/C13H18F3NO3/c1-7(2)12(18)11(17)9-5-4-8(6-10(9)19-3)20-13(14,15)16/h4-7,11-12,18H,17H2,1-3H3/t11-,12+/m0/s1
InChIKeyWSQPVZYFCZTYLI-NWDGAFQWSA-N
MW293.29 g/mol
LogP2.61
Rot. Bonds5

About (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol

(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol (PubChem CID 171271935) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
PubChem CID171271935
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](N)[C@H](O)C(C)C
InChIInChI=1S/C13H18F3NO3/c1-7(2)12(18)11(17)9-5-4-8(6-10(9)19-3)20-13(14,15)16/h4-7,11-12,18H,17H2,1-3H3/t11-,12+/m0/s1
InChIKeyWSQPVZYFCZTYLI-NWDGAFQWSA-N
XLogP2.61
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279
(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 96592127
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol
CID 171266271
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171266272
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
CID 171261323
(2R)-2-amino-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171236237
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171236205
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171216551
(2S,3S)-3-amino-1,1,1-trifluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]propan-2-ol
CID 171269353
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160952
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171251915

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol (CID 171271935) is (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol is COc1cc(OC(F)(F)F)ccc1[C@H](N)[C@H](O)C(C)C.
What is the InChIKey of (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol?
The InChIKey is WSQPVZYFCZTYLI-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-7(2)12(18)11(17)9-5-4-8(6-10(9)19-3)20-13(14,15)16/h4-7,11-12,18H,17H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol has a molecular weight of 293.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol is sourced from PubChem (CID 171271935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).