1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine

C18H16F4N2O4 — CID 133318475

IUPAC1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)cc1OC(F)F
InChIInChI=1S/C18H16F4N2O4/c19-11-1-4-16(14(20)9-11)27-13-5-7-23(8-6-13)12-2-3-15(24(25)26)17(10-12)28-18(21)22/h1-4,9-10,13,18H,5-8H2
InChIKeyRFFYFGVLRQBBQJ-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.52
Rot. Bonds6

About 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine

1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine (PubChem CID 133318475) has the molecular formula C18H16F4N2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
PubChem CID133318475
Molecular FormulaC18H16F4N2O4
Molecular Weight400.33 g/mol
Exact Mass400.10
IUPAC Name1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)cc1OC(F)F
InChIInChI=1S/C18H16F4N2O4/c19-11-1-4-16(14(20)9-11)27-13-5-7-23(8-6-13)12-2-3-15(24(25)26)17(10-12)28-18(21)22/h1-4,9-10,13,18H,5-8H2
InChIKeyRFFYFGVLRQBBQJ-UHFFFAOYSA-N
XLogP4.52
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322988
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133319969
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133318466
4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-nitro-N-propylpyridine-2-carboxamide
CID 151692280
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine?
The IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine (CID 133318475) is 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine is O=[N+]([O-])c1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine?
The InChIKey is RFFYFGVLRQBBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O4/c19-11-1-4-16(14(20)9-11)27-13-5-7-23(8-6-13)12-2-3-15(24(25)26)17(10-12)28-18(21)22/h1-4,9-10,13,18H,5-8H2.
What are the key properties of 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine?
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine has a molecular weight of 400.33 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine is sourced from PubChem (CID 133318475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).