N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline

C13H17F3N2O3 — CID 11301209

IUPACN-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline
SMILESCCCN(CCOC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c1-3-6-17(7-8-21-2)10-4-5-12(18(19)20)11(9-10)13(14,15)16/h4-5,9H,3,6-8H2,1-2H3
InChIKeyFNOQBWKHLPHCMP-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.48
Rot. Bonds7

About N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline

N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline (PubChem CID 11301209) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline
PubChem CID11301209
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC NameN-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline
SMILESCCCN(CCOC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c1-3-6-17(7-8-21-2)10-4-5-12(18(19)20)11(9-10)13(14,15)16/h4-5,9H,3,6-8H2,1-2H3
InChIKeyFNOQBWKHLPHCMP-UHFFFAOYSA-N
XLogP3.48
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.48
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 N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline (CID 11301209) is N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline is CCCN(CCOC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline?
The InChIKey is FNOQBWKHLPHCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-3-6-17(7-8-21-2)10-4-5-12(18(19)20)11(9-10)13(14,15)16/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline?
N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline has a molecular weight of 306.28 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-nitro-N-propyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 11301209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).