2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane

C13H14F3N3O3 — CID 122430718

IUPAC2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
SMILESCON1CC2(C1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C2
InChIInChI=1S/C13H14F3N3O3/c1-22-18-7-12(8-18)5-17(6-12)9-2-3-11(19(20)21)10(4-9)13(14,15)16/h2-4H,5-8H2,1H3
InChIKeyASSYXJDGUSVPMQ-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.30
Rot. Bonds3

About 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane

2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 122430718) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
PubChem CID122430718
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
SMILESCON1CC2(C1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C2
InChIInChI=1S/C13H14F3N3O3/c1-22-18-7-12(8-18)5-17(6-12)9-2-3-11(19(20)21)10(4-9)13(14,15)16/h2-4H,5-8H2,1H3
InChIKeyASSYXJDGUSVPMQ-UHFFFAOYSA-N
XLogP2.30
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.30
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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Related Compounds

7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine
CID 59410064
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 133350268
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane (CID 122430718) is 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane is CON1CC2(C1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C2.
What is the InChIKey of 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is ASSYXJDGUSVPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-22-18-7-12(8-18)5-17(6-12)9-2-3-11(19(20)21)10(4-9)13(14,15)16/h2-4H,5-8H2,1H3.
What are the key properties of 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane?
2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 317.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 122430718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).