(1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride

C16H16ClF4NO2 — CID 171266117

IUPAC(1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cc(OC(F)(F)F)ccc1F)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H15F4NO2.ClH/c17-13-7-6-11(23-16(18,19)20)9-12(13)15(21)14(22)8-10-4-2-1-3-5-10;/h1-7,9,14-15,22H,8,21H2;1H/t14-,15+;/m0./s1
InChIKeyUPGAJBRHSJVLIE-LDXVYITESA-N
MW365.75 g/mol
LogP3.75
Rot. Bonds5

About (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171266117) has the molecular formula C16H16ClF4NO2 and a molecular weight of 365.75 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride
PubChem CID171266117
Molecular FormulaC16H16ClF4NO2
Molecular Weight365.75 g/mol
Exact Mass365.08
IUPAC Name(1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cc(OC(F)(F)F)ccc1F)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H15F4NO2.ClH/c17-13-7-6-11(23-16(18,19)20)9-12(13)15(21)14(22)8-10-4-2-1-3-5-10;/h1-7,9,14-15,22H,8,21H2;1H/t14-,15+;/m0./s1
InChIKeyUPGAJBRHSJVLIE-LDXVYITESA-N
XLogP3.75
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.75
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-3-amino-1,1,1-trifluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171266107
(1S,2R)-1-amino-3-phenyl-1-[2-(trifluoromethoxy)phenyl]propan-2-ol
CID 171269826
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171271754
(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171251769
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol
CID 171263568
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263833
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171266887
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 171251766
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171269091

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride (CID 171266117) is (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@H](c1cc(OC(F)(F)F)ccc1F)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is UPGAJBRHSJVLIE-LDXVYITESA-N. The full InChI is InChI=1S/C16H15F4NO2.ClH/c17-13-7-6-11(23-16(18,19)20)9-12(13)15(21)14(22)8-10-4-2-1-3-5-10;/h1-7,9,14-15,22H,8,21H2;1H/t14-,15+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 365.75 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171266117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).