[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine

C11H13F3N4O2 — CID 106749784

IUPAC[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)10-3-8(9(5-16-10)18(19)20)17-2-1-7(4-15)6-17/h3,5,7H,1-2,4,6,15H2
InChIKeyJLZQAWKYLPCJKD-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.79
Rot. Bonds3

About [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine

[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine (PubChem CID 106749784) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine
PubChem CID106749784
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)10-3-8(9(5-16-10)18(19)20)17-2-1-7(4-15)6-17/h3,5,7H,1-2,4,6,15H2
InChIKeyJLZQAWKYLPCJKD-UHFFFAOYSA-N
XLogP1.79
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.79
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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Related Compounds

[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]methanol
CID 106750084
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidin-3-ol
CID 106750060
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde
CID 106750152
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79177007
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 106748603
3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol
CID 106750079
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
[1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methanol
CID 106747257
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139

Frequently Asked Questions

What is the IUPAC name of [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine (CID 106749784) is [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine is NCC1CCN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1.
What is the InChIKey of [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine?
The InChIKey is JLZQAWKYLPCJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)10-3-8(9(5-16-10)18(19)20)17-2-1-7(4-15)6-17/h3,5,7H,1-2,4,6,15H2.
What are the key properties of [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine?
[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine has a molecular weight of 290.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 106749784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).