(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol

C17H19FN2O4 — CID 8009094

IUPAC(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
SMILESC[C@@H](NC[C@H](O)COc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4/c1-12(13-5-7-14(18)8-6-13)19-10-16(21)11-24-17-4-2-3-15(9-17)20(22)23/h2-9,12,16,19,21H,10-11H2,1H3/t12-,16+/m1/s1
InChIKeyXFEQPLYOXMIRKI-WBMJQRKESA-N
MW334.35 g/mol
LogP2.82
Rot. Bonds8

About (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol

(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 8009094) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID8009094
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
SMILESC[C@@H](NC[C@H](O)COc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4/c1-12(13-5-7-14(18)8-6-13)19-10-16(21)11-24-17-4-2-3-15(9-17)20(22)23/h2-9,12,16,19,21H,10-11H2,1H3/t12-,16+/m1/s1
InChIKeyXFEQPLYOXMIRKI-WBMJQRKESA-N
XLogP2.82
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol
CID 111521856
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol
CID 87957137
1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol
CID 109413082
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81348369
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
1-(3-chlorophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 60632879
1-[1-(5-fluoro-3-pyridinyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
CID 75382914
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81348160
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol (CID 8009094) is (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol is C[C@@H](NC[C@H](O)COc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is XFEQPLYOXMIRKI-WBMJQRKESA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-12(13-5-7-14(18)8-6-13)19-10-16(21)11-24-17-4-2-3-15(9-17)20(22)23/h2-9,12,16,19,21H,10-11H2,1H3/t12-,16+/m1/s1.
What are the key properties of (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol?
(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 334.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 8009094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).