(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride

C12H16ClF4NO — CID 171242854

IUPAC(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc(C(F)(F)F)ccc1F.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-11(2,6-18)10(17)8-5-7(12(14,15)16)3-4-9(8)13;/h3-5,10,18H,6,17H2,1-2H3;1H/t10-;/m1./s1
InChIKeyXHWFOZQCCSKMQB-HNCPQSOCSA-N
MW301.71 g/mol
LogP3.28
Rot. Bonds3

About (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride

(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171242854) has the molecular formula C12H16ClF4NO and a molecular weight of 301.71 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171242854
Molecular FormulaC12H16ClF4NO
Molecular Weight301.71 g/mol
Exact Mass301.09
IUPAC Name(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc(C(F)(F)F)ccc1F.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-11(2,6-18)10(17)8-5-7(12(14,15)16)3-4-9(8)13;/h3-5,10,18H,6,17H2,1-2H3;1H/t10-;/m1./s1
InChIKeyXHWFOZQCCSKMQB-HNCPQSOCSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171249579
(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
(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171242892
(3S)-3-amino-3-(2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171239204
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171209536
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
(1R,3S)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236723
(3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247249
(3R)-3-amino-2,2-dimethyl-3-(2,3,4-trifluorophenyl)propan-1-ol
CID 131473038
(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol
CID 162623169

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (CID 171242854) is (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is CC(C)(CO)[C@H](N)c1cc(C(F)(F)F)ccc1F.Cl.
What is the InChIKey of (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is XHWFOZQCCSKMQB-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15F4NO.ClH/c1-11(2,6-18)10(17)8-5-7(12(14,15)16)3-4-9(8)13;/h3-5,10,18H,6,17H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 301.71 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171242854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).