(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride

C13H19ClF3NO3 — CID 171251915

IUPAC(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](N)C(C)(C)CO.Cl
InChIInChI=1S/C13H18F3NO3.ClH/c1-12(2,7-18)11(17)9-5-4-8(6-10(9)19-3)20-13(14,15)16;/h4-6,11,18H,7,17H2,1-3H3;1H/t11-;/m0./s1
InChIKeyCCILFLMSUNPOQD-MERQFXBCSA-N
MW329.75 g/mol
LogP3.03
Rot. Bonds5

About (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride

(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171251915) has the molecular formula C13H19ClF3NO3 and a molecular weight of 329.75 g/mol. Its IUPAC name is (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171251915
Molecular FormulaC13H19ClF3NO3
Molecular Weight329.75 g/mol
Exact Mass329.10
IUPAC Name(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H](N)C(C)(C)CO.Cl
InChIInChI=1S/C13H18F3NO3.ClH/c1-12(2,7-18)11(17)9-5-4-8(6-10(9)19-3)20-13(14,15)16;/h4-6,11,18H,7,17H2,1-3H3;1H/t11-;/m0./s1
InChIKeyCCILFLMSUNPOQD-MERQFXBCSA-N
XLogP3.03
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171236237
(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245204
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171216551
(3R)-3-amino-3-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171246300
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171236205
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249837
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171216555
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171236189
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171271935
(1R)-2-cyclopropyl-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171216573

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (CID 171251915) is (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is COc1cc(OC(F)(F)F)ccc1[C@H](N)C(C)(C)CO.Cl.
What is the InChIKey of (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is CCILFLMSUNPOQD-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18F3NO3.ClH/c1-12(2,7-18)11(17)9-5-4-8(6-10(9)19-3)20-13(14,15)16;/h4-6,11,18H,7,17H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 329.75 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171251915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).