5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine

C12H14F3N3O3 — CID 106750147

IUPAC5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1OCCC1CCNC1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)11-5-10(9(7-17-11)18(19)20)21-4-2-8-1-3-16-6-8/h5,7-8,16H,1-4,6H2
InChIKeyNFXAGWBSVFTSFH-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.39
Rot. Bonds5

About 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine

5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine (PubChem CID 106750147) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
PubChem CID106750147
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1OCCC1CCNC1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)11-5-10(9(7-17-11)18(19)20)21-4-2-8-1-3-16-6-8/h5,7-8,16H,1-4,6H2
InChIKeyNFXAGWBSVFTSFH-UHFFFAOYSA-N
XLogP2.39
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.39
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-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
5-nitro-4-[(3S)-piperidin-3-yl]oxy-2-(trifluoromethyl)pyridine
CID 106750141
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]propan-1-amine
CID 106750124
4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
CID 107499870
4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
CID 114270201
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
4-methyl-5-nitro-2-(2-piperidin-3-ylethoxy)pyridine
CID 79176653
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
3-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]piperidine
CID 114416727
4-nitro-3-(2-piperidin-3-ylethoxy)benzamide
CID 82992578
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine (CID 106750147) is 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine is O=[N+]([O-])c1cnc(C(F)(F)F)cc1OCCC1CCNC1.
What is the InChIKey of 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine?
The InChIKey is NFXAGWBSVFTSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)11-5-10(9(7-17-11)18(19)20)21-4-2-8-1-3-16-6-8/h5,7-8,16H,1-4,6H2.
What are the key properties of 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine?
5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine has a molecular weight of 305.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 106750147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).