(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol

C11H15FN2O3 — CID 58376884

IUPAC(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol
SMILESCC(CO)[C@](C)(N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H15FN2O3/c1-7(6-15)11(2,13)9-5-8(14(16)17)3-4-10(9)12/h3-5,7,15H,6,13H2,1-2H3/t7?,11-/m0/s1
InChIKeyZZVVZLUSTCVEJP-QRIDDKLISA-N
MW242.25 g/mol
LogP1.54
Rot. Bonds4

About (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol

(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol (PubChem CID 58376884) has the molecular formula C11H15FN2O3 and a molecular weight of 242.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol
PubChem CID58376884
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol
SMILESCC(CO)[C@](C)(N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H15FN2O3/c1-7(6-15)11(2,13)9-5-8(14(16)17)3-4-10(9)12/h3-5,7,15H,6,13H2,1-2H3/t7?,11-/m0/s1
InChIKeyZZVVZLUSTCVEJP-QRIDDKLISA-N
XLogP1.54
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 ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol (CID 58376884) is (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol is CC(CO)[C@](C)(N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol?
The InChIKey is ZZVVZLUSTCVEJP-QRIDDKLISA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-7(6-15)11(2,13)9-5-8(14(16)17)3-4-10(9)12/h3-5,7,15H,6,13H2,1-2H3/t7?,11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol?
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol has a molecular weight of 242.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2-methylbutan-1-ol is sourced from PubChem (CID 58376884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).