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

C13H19ClF3NO2 — CID 171245204

IUPAC(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](N)C(C)(C)CO.Cl
InChIInChI=1S/C13H18F3NO2.ClH/c1-12(2,7-18)11(17)9-5-4-8(13(14,15)16)6-10(9)19-3;/h4-6,11,18H,7,17H2,1-3H3;1H/t11-;/m1./s1
InChIKeyLRDTZXPXDONXNN-RFVHGSKJSA-N
MW313.75 g/mol
LogP3.15
Rot. Bonds4

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

(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171245204) has the molecular formula C13H19ClF3NO2 and a molecular weight of 313.75 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171245204
Molecular FormulaC13H19ClF3NO2
Molecular Weight313.75 g/mol
Exact Mass313.11
IUPAC Name(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](N)C(C)(C)CO.Cl
InChIInChI=1S/C13H18F3NO2.ClH/c1-12(2,7-18)11(17)9-5-4-8(13(14,15)16)6-10(9)19-3;/h4-6,11,18H,7,17H2,1-3H3;1H/t11-;/m1./s1
InChIKeyLRDTZXPXDONXNN-RFVHGSKJSA-N
XLogP3.15
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171251915
(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171242854
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271952
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
(3R)-3-amino-3-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171246300
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
(3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248300
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (CID 171245204) is (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is COc1cc(C(F)(F)F)ccc1[C@@H](N)C(C)(C)CO.Cl.
What is the InChIKey of (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is LRDTZXPXDONXNN-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18F3NO2.ClH/c1-12(2,7-18)11(17)9-5-4-8(13(14,15)16)6-10(9)19-3;/h4-6,11,18H,7,17H2,1-3H3;1H/t11-;/m1./s1.
What are the key properties of (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 313.75 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171245204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).