4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine

C13H16F2N2O3 — CID 63736360

IUPAC4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCC2CCNCC2)c(C(F)F)c1
InChIInChI=1S/C13H16F2N2O3/c14-13(15)11-7-10(17(18)19)1-2-12(11)20-8-9-3-5-16-6-4-9/h1-2,7,9,13,16H,3-6,8H2
InChIKeyRTSWJHOLFPVIEW-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.91
Rot. Bonds5

About 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine

4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine (PubChem CID 63736360) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine.

Molecular Properties

Compound Name4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
PubChem CID63736360
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCC2CCNCC2)c(C(F)F)c1
InChIInChI=1S/C13H16F2N2O3/c14-13(15)11-7-10(17(18)19)1-2-12(11)20-8-9-3-5-16-6-4-9/h1-2,7,9,13,16H,3-6,8H2
InChIKeyRTSWJHOLFPVIEW-UHFFFAOYSA-N
XLogP2.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
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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Related Compounds

4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 159628781
2-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]-6-methylmorpholine
CID 102635311
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
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-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
O-[2-(difluoromethyl)-4-nitrophenyl]hydroxylamine
CID 79427922
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine?
The IUPAC name of 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine (CID 63736360) is 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine.
What is the SMILES notation for 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine?
The canonical SMILES for 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine is O=[N+]([O-])c1ccc(OCC2CCNCC2)c(C(F)F)c1.
What is the InChIKey of 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine?
The InChIKey is RTSWJHOLFPVIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-13(15)11-7-10(17(18)19)1-2-12(11)20-8-9-3-5-16-6-4-9/h1-2,7,9,13,16H,3-6,8H2.
What are the key properties of 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine?
4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine has a molecular weight of 286.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine is sourced from PubChem (CID 63736360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).