1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine

C13H15F3N2O3 — CID 154791771

IUPAC1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
SMILESCOc1cc(N2CCC(C(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O3/c1-21-12-8-10(2-3-11(12)18(19)20)17-6-4-9(5-7-17)13(14,15)16/h2-3,8-9H,4-7H2,1H3
InChIKeyZMFWJWKJSJYUSJ-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.38
Rot. Bonds3

About 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine

1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine (PubChem CID 154791771) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
PubChem CID154791771
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
SMILESCOc1cc(N2CCC(C(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O3/c1-21-12-8-10(2-3-11(12)18(19)20)17-6-4-9(5-7-17)13(14,15)16/h2-3,8-9H,4-7H2,1H3
InChIKeyZMFWJWKJSJYUSJ-UHFFFAOYSA-N
XLogP3.38
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.38
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'}

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Related Compounds

(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol
CID 145316960
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine (CID 154791771) is 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine is COc1cc(N2CCC(C(F)(F)F)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine?
The InChIKey is ZMFWJWKJSJYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-21-12-8-10(2-3-11(12)18(19)20)17-6-4-9(5-7-17)13(14,15)16/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine?
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine has a molecular weight of 304.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 154791771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).