7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane

C14H16F3N3O2 — CID 122430198

IUPAC7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
SMILESCN1CCC2(C1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C2
InChIInChI=1S/C14H16F3N3O2/c1-18-5-4-13(7-18)8-19(9-13)10-2-3-12(20(21)22)11(6-10)14(15,16)17/h2-3,6H,4-5,7-9H2,1H3
InChIKeyFIGZZCPHZXRCJP-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.76
Rot. Bonds2

About 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane

7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane (PubChem CID 122430198) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
PubChem CID122430198
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
SMILESCN1CCC2(C1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C2
InChIInChI=1S/C14H16F3N3O2/c1-18-5-4-13(7-18)8-19(9-13)10-2-3-12(20(21)22)11(6-10)14(15,16)17/h2-3,6H,4-5,7-9H2,1H3
InChIKeyFIGZZCPHZXRCJP-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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane?
The IUPAC name of 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane (CID 122430198) is 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane is CN1CCC2(C1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C2.
What is the InChIKey of 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane?
The InChIKey is FIGZZCPHZXRCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-18-5-4-13(7-18)8-19(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 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane?
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-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 7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 122430198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).