1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine

C17H16F3N3O2 — CID 133301456

IUPAC1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
SMILESO=[N+]([O-])c1ccc(N2CCC(Nc3ccccc3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)15-10-14(23(24)25)6-7-16(15)22-9-8-13(11-22)21-12-4-2-1-3-5-12/h1-7,10,13,21H,8-9,11H2
InChIKeyOBEUVFJTLYQVMM-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.30
Rot. Bonds4

About 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine

1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine (PubChem CID 133301456) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
PubChem CID133301456
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
SMILESO=[N+]([O-])c1ccc(N2CCC(Nc3ccccc3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)15-10-14(23(24)25)6-7-16(15)22-9-8-13(11-22)21-12-4-2-1-3-5-12/h1-7,10,13,21H,8-9,11H2
InChIKeyOBEUVFJTLYQVMM-UHFFFAOYSA-N
XLogP4.30
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47072294
1-naphthalen-2-yl-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-ol
CID 71591356
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine
CID 133275718
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
4-[4-nitro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363573

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine?
The IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine (CID 133301456) is 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine is O=[N+]([O-])c1ccc(N2CCC(Nc3ccccc3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine?
The InChIKey is OBEUVFJTLYQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)15-10-14(23(24)25)6-7-16(15)22-9-8-13(11-22)21-12-4-2-1-3-5-12/h1-7,10,13,21H,8-9,11H2.
What are the key properties of 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine?
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine has a molecular weight of 351.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine is sourced from PubChem (CID 133301456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).