2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane

C14H16F3N3O2 — CID 122430191

IUPAC2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
SMILESCN1CC2(CCN(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C14H16F3N3O2/c1-18-7-13(8-18)4-5-19(9-13)10-2-3-12(20(21)22)11(6-10)14(15,16)17/h2-3,6H,4-5,7-9H2,1H3
InChIKeyULZHANZYOIMQAR-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.76
Rot. Bonds2

About 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane

2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane (PubChem CID 122430191) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
PubChem CID122430191
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
SMILESCN1CC2(CCN(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C14H16F3N3O2/c1-18-7-13(8-18)4-5-19(9-13)10-2-3-12(20(21)22)11(6-10)14(15,16)17/h2-3,6H,4-5,7-9H2,1H3
InChIKeyULZHANZYOIMQAR-UHFFFAOYSA-N
XLogP2.76
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
CID 122430718
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 133395983
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 133350268
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane?
The IUPAC name of 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane (CID 122430191) is 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane.
What is the SMILES notation for 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane?
The canonical SMILES for 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane is CN1CC2(CCN(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C2)C1.
What is the InChIKey of 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane?
The InChIKey is ULZHANZYOIMQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-18-7-13(8-18)4-5-19(9-13)10-2-3-12(20(21)22)11(6-10)14(15,16)17/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane?
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane has a molecular weight of 315.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane is sourced from PubChem (CID 122430191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).