(2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane

C12H10F3NO3 — CID 66810576

IUPAC(2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane
SMILESC=C1CO[C@@H](c2cc(F)c(F)cc2F)[C@H]([N+](=O)[O-])C1
InChIInChI=1S/C12H10F3NO3/c1-6-2-11(16(17)18)12(19-5-6)7-3-9(14)10(15)4-8(7)13/h3-4,11-12H,1-2,5H2/t11-,12+/m1/s1
InChIKeyKPSCJXZYOCIAHZ-NEPJUHHUSA-N
MW273.21 g/mol
LogP2.77
Rot. Bonds2

About (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane

(2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane (PubChem CID 66810576) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane.

Molecular Properties

Compound Name(2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane
PubChem CID66810576
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane
SMILESC=C1CO[C@@H](c2cc(F)c(F)cc2F)[C@H]([N+](=O)[O-])C1
InChIInChI=1S/C12H10F3NO3/c1-6-2-11(16(17)18)12(19-5-6)7-3-9(14)10(15)4-8(7)13/h3-4,11-12H,1-2,5H2/t11-,12+/m1/s1
InChIKeyKPSCJXZYOCIAHZ-NEPJUHHUSA-N
XLogP2.77
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane?
The IUPAC name of (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane (CID 66810576) is (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane.
What is the SMILES notation for (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane?
The canonical SMILES for (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane is C=C1CO[C@@H](c2cc(F)c(F)cc2F)[C@H]([N+](=O)[O-])C1.
What is the InChIKey of (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane?
The InChIKey is KPSCJXZYOCIAHZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-6-2-11(16(17)18)12(19-5-6)7-3-9(14)10(15)4-8(7)13/h3-4,11-12H,1-2,5H2/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane?
(2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane has a molecular weight of 273.21 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane is sourced from PubChem (CID 66810576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).