(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine

C12H13F3N2O3 — CID 129386591

IUPAC(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
SMILESCN1CC[C@@H](Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H13F3N2O3/c1-16-3-2-10(7-16)20-11-5-8(12(13,14)15)4-9(6-11)17(18)19/h4-6,10H,2-3,7H2,1H3/t10-/m1/s1
InChIKeyQYONTZYOJSVPEE-SNVBAGLBSA-N
MW290.24 g/mol
LogP2.70
Rot. Bonds3

About (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine

(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine (PubChem CID 129386591) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine.

Molecular Properties

Compound Name(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
PubChem CID129386591
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
SMILESCN1CC[C@@H](Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H13F3N2O3/c1-16-3-2-10(7-16)20-11-5-8(12(13,14)15)4-9(6-11)17(18)19/h4-6,10H,2-3,7H2,1H3/t10-/m1/s1
InChIKeyQYONTZYOJSVPEE-SNVBAGLBSA-N
XLogP2.70
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine?
The IUPAC name of (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine (CID 129386591) is (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine.
What is the SMILES notation for (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine?
The canonical SMILES for (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine is CN1CC[C@@H](Oc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine?
The InChIKey is QYONTZYOJSVPEE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-16-3-2-10(7-16)20-11-5-8(12(13,14)15)4-9(6-11)17(18)19/h4-6,10H,2-3,7H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine?
(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine has a molecular weight of 290.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine is sourced from PubChem (CID 129386591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).