(2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane

C15H18F3NO5 — CID 135000683

IUPAC(2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane
SMILESC[C@@H]1CCCC(O[C@@H](C[N+](=O)[O-])c2ccc(OC(F)(F)F)cc2)O1
InChIInChI=1S/C15H18F3NO5/c1-10-3-2-4-14(22-10)23-13(9-19(20)21)11-5-7-12(8-6-11)24-15(16,17)18/h5-8,10,13-14H,2-4,9H2,1H3/t10-,13+,14?/m1/s1
InChIKeyXPVZHMHXYARZAU-KDICNWRVSA-N
MW349.31 g/mol
LogP3.83
Rot. Bonds6

About (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane

(2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane (PubChem CID 135000683) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane.

Molecular Properties

Compound Name(2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane
PubChem CID135000683
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name(2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane
SMILESC[C@@H]1CCCC(O[C@@H](C[N+](=O)[O-])c2ccc(OC(F)(F)F)cc2)O1
InChIInChI=1S/C15H18F3NO5/c1-10-3-2-4-14(22-10)23-13(9-19(20)21)11-5-7-12(8-6-11)24-15(16,17)18/h5-8,10,13-14H,2-4,9H2,1H3/t10-,13+,14?/m1/s1
InChIKeyXPVZHMHXYARZAU-KDICNWRVSA-N
XLogP3.83
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.83
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)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane?
The IUPAC name of (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane (CID 135000683) is (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane.
What is the SMILES notation for (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane?
The canonical SMILES for (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane is C[C@@H]1CCCC(O[C@@H](C[N+](=O)[O-])c2ccc(OC(F)(F)F)cc2)O1.
What is the InChIKey of (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane?
The InChIKey is XPVZHMHXYARZAU-KDICNWRVSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-10-3-2-4-14(22-10)23-13(9-19(20)21)11-5-7-12(8-6-11)24-15(16,17)18/h5-8,10,13-14H,2-4,9H2,1H3/t10-,13+,14?/m1/s1.
What are the key properties of (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane?
(2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane has a molecular weight of 349.31 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane is sourced from PubChem (CID 135000683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).