5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine

C11H13F3N4O2 — CID 106749939

IUPAC5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCNC1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)10-3-8(9(6-17-10)18(19)20)16-5-7-1-2-15-4-7/h3,6-7,15H,1-2,4-5H2,(H,16,17)
InChIKeyRQUPGUJTMOPPJY-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.03
Rot. Bonds4

About 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine

5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749939) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound Name5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749939
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCNC1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)10-3-8(9(6-17-10)18(19)20)16-5-7-1-2-15-4-7/h3,6-7,15H,1-2,4-5H2,(H,16,17)
InChIKeyRQUPGUJTMOPPJY-UHFFFAOYSA-N
XLogP2.03
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
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

N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
N-(morpholin-2-ylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749975
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106832611
5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
CID 106750147
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106750006
4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 80563784
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 106749753
5-chloro-3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 71008237
5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
CID 103142263

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine (CID 106749939) is 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NCC1CCNC1.
What is the InChIKey of 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is RQUPGUJTMOPPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)10-3-8(9(6-17-10)18(19)20)16-5-7-1-2-15-4-7/h3,6-7,15H,1-2,4-5H2,(H,16,17).
What are the key properties of 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine?
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 290.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).