2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol

C11H15FN2O4 — CID 171254705

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
SMILESCC(C)(CO)[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C11H15FN2O4/c1-11(2,5-15)10(13)7-3-6(14(17)18)4-8(12)9(7)16/h3-4,10,15-16H,5,13H2,1-2H3/t10-/m1/s1
InChIKeyFLBIMIZWAHUVGG-SNVBAGLBSA-N
MW258.25 g/mol
LogP1.46
Rot. Bonds4

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol (PubChem CID 171254705) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
PubChem CID171254705
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
SMILESCC(C)(CO)[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C11H15FN2O4/c1-11(2,5-15)10(13)7-3-6(14(17)18)4-8(12)9(7)16/h3-4,10,15-16H,5,13H2,1-2H3/t10-/m1/s1
InChIKeyFLBIMIZWAHUVGG-SNVBAGLBSA-N
XLogP1.46
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
2-[(1R)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248618
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
CID 117364125
5-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246410

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol (CID 171254705) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol is CC(C)(CO)[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol?
The InChIKey is FLBIMIZWAHUVGG-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-11(2,5-15)10(13)7-3-6(14(17)18)4-8(12)9(7)16/h3-4,10,15-16H,5,13H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol has a molecular weight of 258.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol is sourced from PubChem (CID 171254705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).