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

C28H30F10N4O6 — CID 159628781

IUPAC4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
SMILESO=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1.O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1
InChIInChI=1S/2C14H15F5N2O3/c2*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*1-2,7,9,20H,3-6,8H2
InChIKeyMOVRHGMJXYGZNK-UHFFFAOYSA-N
MW708.55 g/mol
LogP7.25
Rot. Bonds10

About 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 159628781) has the molecular formula C28H30F10N4O6 and a molecular weight of 708.55 g/mol. Its IUPAC name is 4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
PubChem CID159628781
Molecular FormulaC28H30F10N4O6
Molecular Weight708.55 g/mol
Exact Mass708.20
IUPAC Name4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
SMILESO=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1.O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1
InChIInChI=1S/2C14H15F5N2O3/c2*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*1-2,7,9,20H,3-6,8H2
InChIKeyMOVRHGMJXYGZNK-UHFFFAOYSA-N
XLogP7.25
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.55
LogP ≤ 57.25
H-Bond Donors ≤ 52
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'}

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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
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
CID 63736360
(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
CID 87784069
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
CID 10587102
2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79708090

Frequently Asked Questions

What is the IUPAC name of 4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine?
The IUPAC name of 4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine (CID 159628781) is 4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for 4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine?
The canonical SMILES for 4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine is O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1.O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1.
What is the InChIKey of 4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine?
The InChIKey is MOVRHGMJXYGZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15F5N2O3/c2*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*1-2,7,9,20H,3-6,8H2.
What are the key properties of 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 708.55 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 159628781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).