5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine

C12H14F3N3O3 — CID 106749682

IUPAC5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H14F3N3O3/c1-7(8-2-3-21-6-8)17-9-4-11(12(13,14)15)16-5-10(9)18(19)20/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyHQQUDAAGODBDPF-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.85
Rot. Bonds4

About 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine

5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749682) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound Name5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749682
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H14F3N3O3/c1-7(8-2-3-21-6-8)17-9-4-11(12(13,14)15)16-5-10(9)18(19)20/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyHQQUDAAGODBDPF-UHFFFAOYSA-N
XLogP2.85
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.85
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

5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
5-nitro-N-[1-(oxolan-3-yl)ethyl]pyridin-2-amine
CID 113243988
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine (CID 106749682) is 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine is CC(Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is HQQUDAAGODBDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-7(8-2-3-21-6-8)17-9-4-11(12(13,14)15)16-5-10(9)18(19)20/h4-5,7-8H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine?
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 305.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).