1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine

C9H15F3N4O — CID 121203219

IUPAC1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine
SMILESCOCC1(C(F)(F)F)CCN(CCN=[N+]=[N-])C1
InChIInChI=1S/C9H15F3N4O/c1-17-7-8(9(10,11)12)2-4-16(6-8)5-3-14-15-13/h2-7H2,1H3
InChIKeyXIVHPMKDESJTOU-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.20
Rot. Bonds5

About 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine

1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine (PubChem CID 121203219) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine
PubChem CID121203219
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine
SMILESCOCC1(C(F)(F)F)CCN(CCN=[N+]=[N-])C1
InChIInChI=1S/C9H15F3N4O/c1-17-7-8(9(10,11)12)2-4-16(6-8)5-3-14-15-13/h2-7H2,1H3
InChIKeyXIVHPMKDESJTOU-UHFFFAOYSA-N
XLogP2.20
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-azidoethyl)-4-(methoxymethyl)-4-methylpiperidine
CID 121203109
1-(2-azidoethyl)-4-ethylpiperazine
CID 61396790
1-(2-azidoethyl)-3,5-dimethyl-1,3,5-triazinane
CID 158521253
1-(2-azidoethyl)-3-(1,1-difluoroethyl)piperidine
CID 121202516
(3S)-1-(3-methoxypropyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97221959
1-(2-azidoethyl)-4-methylpiperidine
CID 61396689
3-(2-azidoethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane
CID 130834832
methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate
CID 66189618
[2-(2-azidoethyl)-2-azaspiro[4.4]nonan-4-yl]methanol
CID 121202806
8-(3-azidopropyl)-8-azaspiro[4.5]decane
CID 55219015
2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
CID 121201925
(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
CID 129497490

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine (CID 121203219) is 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine is COCC1(C(F)(F)F)CCN(CCN=[N+]=[N-])C1.
What is the InChIKey of 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine?
The InChIKey is XIVHPMKDESJTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-17-7-8(9(10,11)12)2-4-16(6-8)5-3-14-15-13/h2-7H2,1H3.
What are the key properties of 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine?
1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine has a molecular weight of 252.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-3-(methoxymethyl)-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 121203219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).