(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride

C11H14ClF4NO2 — CID 121361674

IUPAC(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
SMILESCC(C)(O)[C@@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl
InChIInChI=1S/C11H13F4NO2.ClH/c1-10(2,17)9(16)6-3-4-8(7(12)5-6)18-11(13,14)15;/h3-5,9,17H,16H2,1-2H3;1H/t9-;/m0./s1
InChIKeyLYJJPIRUGDNEGJ-FVGYRXGTSA-N
MW303.68 g/mol
LogP2.92
Rot. Bonds3

About (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride

(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride (PubChem CID 121361674) has the molecular formula C11H14ClF4NO2 and a molecular weight of 303.68 g/mol. Its IUPAC name is (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
PubChem CID121361674
Molecular FormulaC11H14ClF4NO2
Molecular Weight303.68 g/mol
Exact Mass303.06
IUPAC Name(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
SMILESCC(C)(O)[C@@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl
InChIInChI=1S/C11H13F4NO2.ClH/c1-10(2,17)9(16)6-3-4-8(7(12)5-6)18-11(13,14)15;/h3-5,9,17H,16H2,1-2H3;1H/t9-;/m0./s1
InChIKeyLYJJPIRUGDNEGJ-FVGYRXGTSA-N
XLogP2.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171311762
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171263557
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558
(1S)-1-amino-1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-ol
CID 161443517
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171227886
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171269220
(1R)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246839
3-[tert-butyl(diphenyl)silyl]oxy-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine
CID 140879066
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride?
The IUPAC name of (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride (CID 121361674) is (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride is CC(C)(O)[C@@H](N)c1ccc(OC(F)(F)F)c(F)c1.Cl.
What is the InChIKey of (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride?
The InChIKey is LYJJPIRUGDNEGJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13F4NO2.ClH/c1-10(2,17)9(16)6-3-4-8(7(12)5-6)18-11(13,14)15;/h3-5,9,17H,16H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride?
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride has a molecular weight of 303.68 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride is sourced from PubChem (CID 121361674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).