(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride

C15H16ClFN2O3 — CID 171262733

IUPAC(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cc(F)ccc1[N+](=O)[O-])[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H15FN2O3.ClH/c16-11-6-7-13(18(20)21)12(9-11)15(17)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,19H,8,17H2;1H/t14-,15+;/m0./s1
InChIKeyWJAPRERNXLOJMO-LDXVYITESA-N
MW326.76 g/mol
LogP2.76
Rot. Bonds5

About (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171262733) has the molecular formula C15H16ClFN2O3 and a molecular weight of 326.76 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171262733
Molecular FormulaC15H16ClFN2O3
Molecular Weight326.76 g/mol
Exact Mass326.08
IUPAC Name(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cc(F)ccc1[N+](=O)[O-])[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H15FN2O3.ClH/c16-11-6-7-13(18(20)21)12(9-11)15(17)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,19H,8,17H2;1H/t14-,15+;/m0./s1
InChIKeyWJAPRERNXLOJMO-LDXVYITESA-N
XLogP2.76
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171265053
(1S,2R)-1-amino-1-(5-fluoro-2-methylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267965
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
(1R,2S)-1-amino-1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 171261843
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
CID 171261156
(1R,2S)-1-amino-1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-ol
CID 171262225
(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263833
(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171263025
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
CID 171313687

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171262733) is (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@H](c1cc(F)ccc1[N+](=O)[O-])[C@@H](O)Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is WJAPRERNXLOJMO-LDXVYITESA-N. The full InChI is InChI=1S/C15H15FN2O3.ClH/c16-11-6-7-13(18(20)21)12(9-11)15(17)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,19H,8,17H2;1H/t14-,15+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 326.76 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171262733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).