1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine

C21H22F3N3O3 — CID 42892918

IUPAC1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
SMILESCN1CCC2(CC1)CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1O2
InChIInChI=1S/C21H22F3N3O3/c1-26-10-8-20(9-11-26)13-17(15-4-2-3-5-19(15)30-20)25-16-7-6-14(21(22,23)24)12-18(16)27(28)29/h2-7,12,17,25H,8-11,13H2,1H3
InChIKeyRSLBDBNEKOMOOK-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.01
Rot. Bonds3

About 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine

1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine (PubChem CID 42892918) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine.

Molecular Properties

Compound Name1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
PubChem CID42892918
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
SMILESCN1CCC2(CC1)CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1O2
InChIInChI=1S/C21H22F3N3O3/c1-26-10-8-20(9-11-26)13-17(15-4-2-3-5-19(15)30-20)25-16-7-6-14(21(22,23)24)12-18(16)27(28)29/h2-7,12,17,25H,8-11,13H2,1H3
InChIKeyRSLBDBNEKOMOOK-UHFFFAOYSA-N
XLogP5.01
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine?
The IUPAC name of 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine (CID 42892918) is 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine.
What is the SMILES notation for 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine?
The canonical SMILES for 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine is CN1CCC2(CC1)CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1O2.
What is the InChIKey of 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine?
The InChIKey is RSLBDBNEKOMOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-26-10-8-20(9-11-26)13-17(15-4-2-3-5-19(15)30-20)25-16-7-6-14(21(22,23)24)12-18(16)27(28)29/h2-7,12,17,25H,8-11,13H2,1H3.
What are the key properties of 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine?
1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine has a molecular weight of 421.42 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine is sourced from PubChem (CID 42892918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).