(2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane

C11H12FNO3 — CID 153397331

IUPAC(2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane
SMILESO=[N+]([O-])c1ccc([C@H]2C[C@@H](F)CCO2)cc1
InChIInChI=1S/C11H12FNO3/c12-9-5-6-16-11(7-9)8-1-3-10(4-2-8)13(14)15/h1-4,9,11H,5-7H2/t9-,11+/m0/s1
InChIKeyCWANVDBCCCVACM-GXSJLCMTSA-N
MW225.22 g/mol
LogP2.78
Rot. Bonds2

About (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane

(2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane (PubChem CID 153397331) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane
PubChem CID153397331
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane
SMILESO=[N+]([O-])c1ccc([C@H]2C[C@@H](F)CCO2)cc1
InChIInChI=1S/C11H12FNO3/c12-9-5-6-16-11(7-9)8-1-3-10(4-2-8)13(14)15/h1-4,9,11H,5-7H2/t9-,11+/m0/s1
InChIKeyCWANVDBCCCVACM-GXSJLCMTSA-N
XLogP2.78
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane?
The IUPAC name of (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane (CID 153397331) is (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane.
What is the SMILES notation for (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane?
The canonical SMILES for (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane is O=[N+]([O-])c1ccc([C@H]2C[C@@H](F)CCO2)cc1.
What is the InChIKey of (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane?
The InChIKey is CWANVDBCCCVACM-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-9-5-6-16-11(7-9)8-1-3-10(4-2-8)13(14)15/h1-4,9,11H,5-7H2/t9-,11+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane?
(2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane has a molecular weight of 225.22 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane is sourced from PubChem (CID 153397331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).