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

C29H32F10N4O6 — CID 87960527

IUPAC1-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
SMILESCN1CCC(COc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1.O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1
InChIInChI=1S/C15H17F5N2O3.C14H15F5N2O3/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;15-13(16,14(17,18)19)11-2-1-10(21(22)23)7-12(11)24-8-9-3-5-20-6-4-9/h2-3,8,10H,4-7,9H2,1H3;1-2,7,9,20H,3-6,8H2
InChIKeyMDXSJEDFMYLFEQ-UHFFFAOYSA-N
MW722.58 g/mol
LogP7.60
Rot. Bonds10

About 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

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 (PubChem CID 87960527) has the molecular formula C29H32F10N4O6 and a molecular weight of 722.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID87960527
Molecular FormulaC29H32F10N4O6
Molecular Weight722.58 g/mol
Exact Mass722.22
IUPAC Name1-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
SMILESCN1CCC(COc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1.O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1
InChIInChI=1S/C15H17F5N2O3.C14H15F5N2O3/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;15-13(16,14(17,18)19)11-2-1-10(21(22)23)7-12(11)24-8-9-3-5-20-6-4-9/h2-3,8,10H,4-7,9H2,1H3;1-2,7,9,20H,3-6,8H2
InChIKeyMDXSJEDFMYLFEQ-UHFFFAOYSA-N
XLogP7.60
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.58
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
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
4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
CID 63736360
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
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(COc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1.O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1.
What is the InChIKey of 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?
The InChIKey is MDXSJEDFMYLFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5N2O3.C14H15F5N2O3/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;15-13(16,14(17,18)19)11-2-1-10(21(22)23)7-12(11)24-8-9-3-5-20-6-4-9/h2-3,8,10H,4-7,9H2,1H3;1-2,7,9,20H,3-6,8H2.
What are the key properties of 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?
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 has a molecular weight of 722.58 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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;4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 87960527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).