2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane

C21H30F3NO5 — CID 163278102

IUPAC2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane
SMILESO=[N+]([O-])C(CCCCCOCc1ccccc1)C(CC(F)(F)F)OC1CCCCO1
InChIInChI=1S/C21H30F3NO5/c22-21(23,24)15-19(30-20-12-6-8-14-29-20)18(25(26)27)11-5-2-7-13-28-16-17-9-3-1-4-10-17/h1,3-4,9-10,18-20H,2,5-8,11-16H2
InChIKeyRUJHDVIHDLDXNM-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.27
Rot. Bonds13

About 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane

2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane (PubChem CID 163278102) has the molecular formula C21H30F3NO5 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane.

Molecular Properties

Compound Name2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane
PubChem CID163278102
Molecular FormulaC21H30F3NO5
Molecular Weight433.47 g/mol
Exact Mass433.21
IUPAC Name2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane
SMILESO=[N+]([O-])C(CCCCCOCc1ccccc1)C(CC(F)(F)F)OC1CCCCO1
InChIInChI=1S/C21H30F3NO5/c22-21(23,24)15-19(30-20-12-6-8-14-29-20)18(25(26)27)11-5-2-7-13-28-16-17-9-3-1-4-10-17/h1,3-4,9-10,18-20H,2,5-8,11-16H2
InChIKeyRUJHDVIHDLDXNM-UHFFFAOYSA-N
XLogP5.27
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(2,5-Difluorophenyl)tetrahydro-5-methylene-3-nitro-2H-pyran
CID 57424366
(2R,3R)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane
CID 72193183
5-Nitro-2-phenyl-5-(trifluoromethyl)-m-dioxane
CID 129803665
(2R)-2-methyl-6-[(1R)-2-nitro-1-[4-(trifluoromethoxy)phenyl]ethoxy]oxane
CID 135000683
2-Phenyl-5-nitro-1,3-dioxane
CID 12768841
(2R,3S)-5-methylene-3-nitro-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran
CID 66810550
trans-5-methylene-3-nitro-2-(2,4,5trifluorophenyl)tetrahydro-2H-pyran
CID 66810576
5-Methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane
CID 66810577
(3S)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane
CID 67034098
(2S)-5-methylidene-3-nitro-2-(2,4,5-trifluorophenyl)oxane
CID 69024765
2-(2,5-difluorophenyl)-5-methylene-3-nitrotetrahydro-2H-pyran
CID 69085080
(2S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane
CID 90101877

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane?
The IUPAC name of 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane (CID 163278102) is 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane.
What is the SMILES notation for 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane?
The canonical SMILES for 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane is O=[N+]([O-])C(CCCCCOCc1ccccc1)C(CC(F)(F)F)OC1CCCCO1.
What is the InChIKey of 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane?
The InChIKey is RUJHDVIHDLDXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO5/c22-21(23,24)15-19(30-20-12-6-8-14-29-20)18(25(26)27)11-5-2-7-13-28-16-17-9-3-1-4-10-17/h1,3-4,9-10,18-20H,2,5-8,11-16H2.
What are the key properties of 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane?
2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane has a molecular weight of 433.47 g/mol, XLogP of 5.27, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoro-4-nitro-9-phenylmethoxynonan-3-yl)oxyoxane is sourced from PubChem (CID 163278102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).