(3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane

C16H18F3NO3 — CID 166442987

IUPAC(3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane
SMILESO=[N+]([O-])c1cccc([C@]2(CC(F)(F)F)CC3(CCCC3)CO2)c1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)10-15(9-14(11-23-15)6-1-2-7-14)12-4-3-5-13(8-12)20(21)22/h3-5,8H,1-2,6-7,9-11H2/t15-/m1/s1
InChIKeyGXSRAJCDIFEJAE-OAHLLOKOSA-N
MW329.32 g/mol
LogP4.72
Rot. Bonds3

About (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane

(3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane (PubChem CID 166442987) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane
PubChem CID166442987
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane
SMILESO=[N+]([O-])c1cccc([C@]2(CC(F)(F)F)CC3(CCCC3)CO2)c1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)10-15(9-14(11-23-15)6-1-2-7-14)12-4-3-5-13(8-12)20(21)22/h3-5,8H,1-2,6-7,9-11H2/t15-/m1/s1
InChIKeyGXSRAJCDIFEJAE-OAHLLOKOSA-N
XLogP4.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.72
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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Related Compounds

2-(3-nitrophenyl)spiro[3.4]octan-2-amine
CID 103194024
2-(3-nitrophenyl)spiro[3.6]decan-2-amine
CID 103194041
2-(3-nitrophenyl)spiro[3.5]nonan-2-amine
CID 103194032
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
5-ethenyl-5-(3-nitrophenyl)spiro[2.3]hexane
CID 178119267
2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
CID 139349935
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide
CID 171753175
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208
2-(azidomethyl)-2-(3-nitrophenyl)-1,3-dioxolane
CID 16749260
N-cyclopentyl-2-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 122145985
2-[2-ethyl-3,3-bis(3-nitrophenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101202534

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane?
The IUPAC name of (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane (CID 166442987) is (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane.
What is the SMILES notation for (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane?
The canonical SMILES for (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane is O=[N+]([O-])c1cccc([C@]2(CC(F)(F)F)CC3(CCCC3)CO2)c1.
What is the InChIKey of (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane?
The InChIKey is GXSRAJCDIFEJAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)10-15(9-14(11-23-15)6-1-2-7-14)12-4-3-5-13(8-12)20(21)22/h3-5,8H,1-2,6-7,9-11H2/t15-/m1/s1.
What are the key properties of (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane?
(3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane has a molecular weight of 329.32 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-2-oxaspiro[4.4]nonane is sourced from PubChem (CID 166442987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).