(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride

C16H16ClF4NO — CID 171263833

IUPAC(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1ccc(F)cc1C(F)(F)F)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H15F4NO.ClH/c17-11-6-7-12(13(9-11)16(18,19)20)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
InChIKeyPTYVMKIYCXPSSZ-LDXVYITESA-N
MW349.76 g/mol
LogP3.87
Rot. Bonds4

About (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171263833) has the molecular formula C16H16ClF4NO and a molecular weight of 349.76 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
PubChem CID171263833
Molecular FormulaC16H16ClF4NO
Molecular Weight349.76 g/mol
Exact Mass349.09
IUPAC Name(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1ccc(F)cc1C(F)(F)F)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H15F4NO.ClH/c17-11-6-7-12(13(9-11)16(18,19)20)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
InChIKeyPTYVMKIYCXPSSZ-LDXVYITESA-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

(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171269091
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263417
(1R,2S)-1-amino-1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-ol
CID 171262225
(1S,2R)-1-amino-1-(5-fluoro-2-methylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267965
(1R,2S)-1-amino-1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 171261843
(1S,2R)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131385611
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171263389
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262339
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263167
(1S,2R)-1-amino-3-phenyl-1-[2-(trifluoromethoxy)phenyl]propan-2-ol
CID 171269826
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol
CID 171262338

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride (CID 171263833) is (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@H](c1ccc(F)cc1C(F)(F)F)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is PTYVMKIYCXPSSZ-LDXVYITESA-N. The full InChI is InChI=1S/C16H15F4NO.ClH/c17-11-6-7-12(13(9-11)16(18,19)20)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-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[4-fluoro-2-(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 (1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171263833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).