(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol

C11H15FN2O3 — CID 171262745

IUPAC(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-6(2)11(15)10(13)8-4-3-7(12)5-9(8)14(16)17/h3-6,10-11,15H,13H2,1-2H3/t10-,11+/m1/s1
InChIKeyMJKWEBRDMHAYJX-MNOVXSKESA-N
MW242.25 g/mol
LogP1.75
Rot. Bonds4

About (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol

(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol (PubChem CID 171262745) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol
PubChem CID171262745
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O3/c1-6(2)11(15)10(13)8-4-3-7(12)5-9(8)14(16)17/h3-6,10-11,15H,13H2,1-2H3/t10-,11+/m1/s1
InChIKeyMJKWEBRDMHAYJX-MNOVXSKESA-N
XLogP1.75
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.75
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

(1R,2S)-2-amino-1-cyclopentyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268414
(1R,2S)-2-amino-1-cyclohexyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268416
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
CID 171225670
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095
(1S,2R)-1-amino-1-(5-fluoro-2-methylphenyl)-3-methylbutan-2-ol
CID 171267952
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
(1R)-1-(4-fluoro-2-nitrophenyl)hexan-1-amine
CID 171206065
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
(S)-cyclopropyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225655

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol (CID 171262745) is (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol is CC(C)[C@H](O)[C@H](N)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol?
The InChIKey is MJKWEBRDMHAYJX-MNOVXSKESA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-6(2)11(15)10(13)8-4-3-7(12)5-9(8)14(16)17/h3-6,10-11,15H,13H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol has a molecular weight of 242.25 g/mol, XLogP of 1.75, 4 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-(4-fluoro-2-nitrophenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 171262745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).