(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride

C12H17ClF3NO2 — CID 171249837

IUPAC(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO2.ClH/c1-11(2,7-17)10(16)8-4-3-5-9(6-8)18-12(13,14)15;/h3-6,10,17H,7,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyWDRJRQAZHDLVBD-PPHPATTJSA-N
MW299.72 g/mol
LogP3.03
Rot. Bonds4

About (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride

(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride (PubChem CID 171249837) has the molecular formula C12H17ClF3NO2 and a molecular weight of 299.72 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
PubChem CID171249837
Molecular FormulaC12H17ClF3NO2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC Name(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3NO2.ClH/c1-11(2,7-17)10(16)8-4-3-5-9(6-8)18-12(13,14)15;/h3-6,10,17H,7,16H2,1-2H3;1H/t10-;/m0./s1
InChIKeyWDRJRQAZHDLVBD-PPHPATTJSA-N
XLogP3.03
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171239631
(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171248214
2-methoxy-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 79197999
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171251915
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171241497
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride (CID 171249837) is (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride is CC(C)(CO)[C@@H](N)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride?
The InChIKey is WDRJRQAZHDLVBD-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16F3NO2.ClH/c1-11(2,7-17)10(16)8-4-3-5-9(6-8)18-12(13,14)15;/h3-6,10,17H,7,16H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride has a molecular weight of 299.72 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 171249837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).