N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline

C14H18F3N3O3 — CID 5222210

IUPACN-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCN1CCOCC1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)11-2-3-12(13(10-11)20(21)22)18-4-1-5-19-6-8-23-9-7-19/h2-3,10,18H,1,4-9H2
InChIKeyIJESDSHRKACZEW-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.75
Rot. Bonds6

About N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline

N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 5222210) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID5222210
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCN1CCOCC1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)11-2-3-12(13(10-11)20(21)22)18-4-1-5-19-6-8-23-9-7-19/h2-3,10,18H,1,4-9H2
InChIKeyIJESDSHRKACZEW-UHFFFAOYSA-N
XLogP2.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline (CID 5222210) is N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is IJESDSHRKACZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)11-2-3-12(13(10-11)20(21)22)18-4-1-5-19-6-8-23-9-7-19/h2-3,10,18H,1,4-9H2.
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 333.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 5222210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).