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

C11H15FN2O3 — CID 58189433

IUPAC(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol
SMILESCC[C@](N)(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H15FN2O3/c1-2-11(13,5-6-15)9-7-8(14(16)17)3-4-10(9)12/h3-4,7,15H,2,5-6,13H2,1H3/t11-/m0/s1
InChIKeyOUXOKLUERXDCCV-NSHDSACASA-N
MW242.25 g/mol
LogP1.68
Rot. Bonds5

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

(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol (PubChem CID 58189433) 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)pentan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol
PubChem CID58189433
Molecular FormulaC11H15FN2O3
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol
SMILESCC[C@](N)(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H15FN2O3/c1-2-11(13,5-6-15)9-7-8(14(16)17)3-4-10(9)12/h3-4,7,15H,2,5-6,13H2,1H3/t11-/m0/s1
InChIKeyOUXOKLUERXDCCV-NSHDSACASA-N
XLogP1.68
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.68
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)pentan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol (CID 58189433) is (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol is CC[C@](N)(CCO)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol?
The InChIKey is OUXOKLUERXDCCV-NSHDSACASA-N. The full InChI is InChI=1S/C11H15FN2O3/c1-2-11(13,5-6-15)9-7-8(14(16)17)3-4-10(9)12/h3-4,7,15H,2,5-6,13H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol?
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)pentan-1-ol has a molecular weight of 242.25 g/mol, XLogP of 1.68, 5 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)pentan-1-ol is sourced from PubChem (CID 58189433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).