1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine

C16H19F3N4O3 — CID 178043583

IUPAC1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine
SMILESCc1ccc(OCCN(C)C(Cn2cc([N+](=O)[O-])cn2)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O3/c1-12-3-5-14(6-4-12)26-8-7-21(2)15(16(17,18)19)11-22-10-13(9-20-22)23(24)25/h3-6,9-10,15H,7-8,11H2,1-2H3
InChIKeyCHPYKAGKXSBAKS-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.04
Rot. Bonds8

About 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine

1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine (PubChem CID 178043583) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine
PubChem CID178043583
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine
SMILESCc1ccc(OCCN(C)C(Cn2cc([N+](=O)[O-])cn2)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O3/c1-12-3-5-14(6-4-12)26-8-7-21(2)15(16(17,18)19)11-22-10-13(9-20-22)23(24)25/h3-6,9-10,15H,7-8,11H2,1-2H3
InChIKeyCHPYKAGKXSBAKS-UHFFFAOYSA-N
XLogP3.04
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine (CID 178043583) is 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine is Cc1ccc(OCCN(C)C(Cn2cc([N+](=O)[O-])cn2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine?
The InChIKey is CHPYKAGKXSBAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c1-12-3-5-14(6-4-12)26-8-7-21(2)15(16(17,18)19)11-22-10-13(9-20-22)23(24)25/h3-6,9-10,15H,7-8,11H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine?
1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine has a molecular weight of 372.35 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-nitropyrazol-1-yl)propan-2-amine is sourced from PubChem (CID 178043583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).