(2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane

C17H15FN2O5 — CID 46242316

IUPAC(2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane
SMILESO=[N+]([O-])c1ccc([C@@H]2CC(F)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C17H15FN2O5/c18-13-9-16(11-1-5-14(6-2-11)19(21)22)25-17(10-13)12-3-7-15(8-4-12)20(23)24/h1-8,13,16-17H,9-10H2/t13?,16-,17+
InChIKeyVCRIDXRJFFFBKO-FUCXHRTASA-N
MW346.31 g/mol
LogP4.43
Rot. Bonds4

About (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane

(2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane (PubChem CID 46242316) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane.

Molecular Properties

Compound Name(2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane
PubChem CID46242316
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name(2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane
SMILESO=[N+]([O-])c1ccc([C@@H]2CC(F)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C17H15FN2O5/c18-13-9-16(11-1-5-14(6-2-11)19(21)22)25-17(10-13)12-3-7-15(8-4-12)20(23)24/h1-8,13,16-17H,9-10H2/t13?,16-,17+
InChIKeyVCRIDXRJFFFBKO-FUCXHRTASA-N
XLogP4.43
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane?
The IUPAC name of (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane (CID 46242316) is (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane.
What is the SMILES notation for (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane?
The canonical SMILES for (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane is O=[N+]([O-])c1ccc([C@@H]2CC(F)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1.
What is the InChIKey of (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane?
The InChIKey is VCRIDXRJFFFBKO-FUCXHRTASA-N. The full InChI is InChI=1S/C17H15FN2O5/c18-13-9-16(11-1-5-14(6-2-11)19(21)22)25-17(10-13)12-3-7-15(8-4-12)20(23)24/h1-8,13,16-17H,9-10H2/t13?,16-,17+.
What are the key properties of (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane?
(2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane has a molecular weight of 346.31 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane is sourced from PubChem (CID 46242316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).