(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine

C14H15F5N2O3 — CID 87784069

IUPAC(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
SMILESCN1CCC[C@H]1COc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F5N2O3/c1-20-6-2-3-10(20)8-24-12-7-9(21(22)23)4-5-11(12)13(15,16)14(17,18)19/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyGKTSLPFJLUCXQX-JTQLQIEISA-N
MW354.28 g/mol
LogP3.72
Rot. Bonds5

About (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine

(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine (PubChem CID 87784069) has the molecular formula C14H15F5N2O3 and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
PubChem CID87784069
Molecular FormulaC14H15F5N2O3
Molecular Weight354.28 g/mol
Exact Mass354.10
IUPAC Name(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
SMILESCN1CCC[C@H]1COc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F5N2O3/c1-20-6-2-3-10(20)8-24-12-7-9(21(22)23)4-5-11(12)13(15,16)14(17,18)19/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyGKTSLPFJLUCXQX-JTQLQIEISA-N
XLogP3.72
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.72
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine?
The IUPAC name of (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine (CID 87784069) is (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine is CN1CCC[C@H]1COc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine?
The InChIKey is GKTSLPFJLUCXQX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F5N2O3/c1-20-6-2-3-10(20)8-24-12-7-9(21(22)23)4-5-11(12)13(15,16)14(17,18)19/h4-5,7,10H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine?
(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine has a molecular weight of 354.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 87784069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).