1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine

C15H17F5N2O3 — CID 22249451

IUPAC1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
SMILESCN1CCC(COc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H17F5N2O3/c1-21-6-4-10(5-7-21)9-25-13-8-11(22(23)24)2-3-12(13)14(16,17)15(18,19)20/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXFPHAFHXDFIFTG-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.97
Rot. Bonds5

About 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine

1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine (PubChem CID 22249451) has the molecular formula C15H17F5N2O3 and a molecular weight of 368.30 g/mol. Its IUPAC name is 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
PubChem CID22249451
Molecular FormulaC15H17F5N2O3
Molecular Weight368.30 g/mol
Exact Mass368.12
IUPAC Name1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
SMILESCN1CCC(COc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H17F5N2O3/c1-21-6-4-10(5-7-21)9-25-13-8-11(22(23)24)2-3-12(13)14(16,17)15(18,19)20/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXFPHAFHXDFIFTG-UHFFFAOYSA-N
XLogP3.97
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.97
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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Related Compounds

1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine;4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 87960527
4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 159628781
(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
CID 87784069
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine
CID 146317632
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
CID 22181168
1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
CID 171547404

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine?
The IUPAC name of 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine (CID 22249451) is 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine?
The canonical SMILES for 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine is CN1CCC(COc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine?
The InChIKey is XFPHAFHXDFIFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5N2O3/c1-21-6-4-10(5-7-21)9-25-13-8-11(22(23)24)2-3-12(13)14(16,17)15(18,19)20/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine?
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine has a molecular weight of 368.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 22249451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).