N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C12H14F3N3O2 — CID 106749604

IUPACN-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCCC1CCC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)11-6-9(10(7-17-11)18(19)20)16-5-4-8-2-1-3-8/h6-8H,1-5H2,(H,16,17)
InChIKeyLZVLFJDQQPSRSV-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.61
Rot. Bonds5

About N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749604) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749604
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NCCC1CCC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)11-6-9(10(7-17-11)18(19)20)16-5-4-8-2-1-3-8/h6-8H,1-5H2,(H,16,17)
InChIKeyLZVLFJDQQPSRSV-UHFFFAOYSA-N
XLogP3.61
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
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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Related Compounds

N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106750006
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 106749753
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106832611
4-N-(2-cyclopentylethyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747365
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106749604) is N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NCCC1CCC1.
What is the InChIKey of N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is LZVLFJDQQPSRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)11-6-9(10(7-17-11)18(19)20)16-5-4-8-2-1-3-8/h6-8H,1-5H2,(H,16,17).
What are the key properties of N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 289.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).