2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine

C12H13F3N2O3 — CID 62348337

IUPAC2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCC2CCCN2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)10-6-9(3-4-11(10)17(18)19)20-7-8-2-1-5-16-8/h3-4,6,8,16H,1-2,5,7H2
InChIKeyPIGKAHNBZHEXCX-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.74
Rot. Bonds4

About 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine

2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine (PubChem CID 62348337) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
PubChem CID62348337
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCC2CCCN2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)10-6-9(3-4-11(10)17(18)19)20-7-8-2-1-5-16-8/h3-4,6,8,16H,1-2,5,7H2
InChIKeyPIGKAHNBZHEXCX-UHFFFAOYSA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.74
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

4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682
4-(pyrrolidin-2-ylmethoxy)-2-(trifluoromethyl)benzamide
CID 62347502
4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine
CID 91197693
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine
CID 62478362

Frequently Asked Questions

What is the IUPAC name of 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The IUPAC name of 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine (CID 62348337) is 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine is O=[N+]([O-])c1ccc(OCC2CCCN2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The InChIKey is PIGKAHNBZHEXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)10-6-9(3-4-11(10)17(18)19)20-7-8-2-1-5-16-8/h3-4,6,8,16H,1-2,5,7H2.
What are the key properties of 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine has a molecular weight of 290.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 62348337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).