N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline

C15H20F3N3O3 — CID 9184438

IUPACN-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCC(C)(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C15H20F3N3O3/c1-14(2,20-5-7-24-8-6-20)10-19-12-4-3-11(15(16,17)18)9-13(12)21(22)23/h3-4,9,19H,5-8,10H2,1-2H3
InChIKeyAJARTUOIGCEMGP-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.14
Rot. Bonds5

About N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline

N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 9184438) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID9184438
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC NameN-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCC(C)(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C15H20F3N3O3/c1-14(2,20-5-7-24-8-6-20)10-19-12-4-3-11(15(16,17)18)9-13(12)21(22)23/h3-4,9,19H,5-8,10H2,1-2H3
InChIKeyAJARTUOIGCEMGP-UHFFFAOYSA-N
XLogP3.14
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.14
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 N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline (CID 9184438) is N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline is CC(C)(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is AJARTUOIGCEMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-14(2,20-5-7-24-8-6-20)10-19-12-4-3-11(15(16,17)18)9-13(12)21(22)23/h3-4,9,19H,5-8,10H2,1-2H3.
What are the key properties of N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 347.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 9184438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).