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

C16H16ClF4NO — CID 171269091

IUPAC(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@@H](c1cccc(C(F)(F)F)c1F)[C@H](O)Cc1ccccc1
InChIInChI=1S/C16H15F4NO.ClH/c17-14-11(7-4-8-12(14)16(18,19)20)15(21)13(22)9-10-5-2-1-3-6-10;/h1-8,13,15,22H,9,21H2;1H/t13-,15+;/m1./s1
InChIKeyRBKYGWXKUKAICL-PBCQUBLHSA-N
MW349.76 g/mol
LogP3.87
Rot. Bonds4

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

(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171269091) has the molecular formula C16H16ClF4NO and a molecular weight of 349.76 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
PubChem CID171269091
Molecular FormulaC16H16ClF4NO
Molecular Weight349.76 g/mol
Exact Mass349.09
IUPAC Name(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@@H](c1cccc(C(F)(F)F)c1F)[C@H](O)Cc1ccccc1
InChIInChI=1S/C16H15F4NO.ClH/c17-14-11(7-4-8-12(14)16(18,19)20)15(21)13(22)9-10-5-2-1-3-6-10;/h1-8,13,15,22H,9,21H2;1H/t13-,15+;/m1./s1
InChIKeyRBKYGWXKUKAICL-PBCQUBLHSA-N
XLogP3.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263417
(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263833
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171263389
(1R,2S)-1-amino-1-(3-chloro-2-fluorophenyl)-3-phenylpropan-2-ol
CID 171263945
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1S,2R)-1-amino-3-phenyl-1-[2-(trifluoromethoxy)phenyl]propan-2-ol
CID 171269826
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]phenol
CID 171261356
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol
CID 171261361
(1R,2S)-1-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171261024
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
CID 171261394

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride (CID 171269091) is (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@@H](c1cccc(C(F)(F)F)c1F)[C@H](O)Cc1ccccc1.
What is the InChIKey of (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is RBKYGWXKUKAICL-PBCQUBLHSA-N. The full InChI is InChI=1S/C16H15F4NO.ClH/c17-14-11(7-4-8-12(14)16(18,19)20)15(21)13(22)9-10-5-2-1-3-6-10;/h1-8,13,15,22H,9,21H2;1H/t13-,15+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 349.76 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171269091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).