1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine

C14H16F3N3O5 — CID 133271270

IUPAC1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
SMILESCCOC1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O5/c1-2-25-10-3-5-18(6-4-10)13-11(19(21)22)7-9(14(15,16)17)8-12(13)20(23)24/h7-8,10H,2-6H2,1H3
InChIKeySPVQLRZGBMHMMC-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.53
Rot. Bonds5

About 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine

1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine (PubChem CID 133271270) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine.

Molecular Properties

Compound Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
PubChem CID133271270
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
SMILESCCOC1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O5/c1-2-25-10-3-5-18(6-4-10)13-11(19(21)22)7-9(14(15,16)17)8-12(13)20(23)24/h7-8,10H,2-6H2,1H3
InChIKeySPVQLRZGBMHMMC-UHFFFAOYSA-N
XLogP3.53
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
CID 7176886
(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313016
(3R,5R)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313018
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2765776
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133323042
[6-(4-ethoxypiperidin-1-yl)-5-nitro-2-pyridinyl]hydrazine
CID 80898026
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
N-[[(5S)-3-acetyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 40815506

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine?
The IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine (CID 133271270) is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine.
What is the SMILES notation for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine?
The canonical SMILES for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine is CCOC1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine?
The InChIKey is SPVQLRZGBMHMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-2-25-10-3-5-18(6-4-10)13-11(19(21)22)7-9(14(15,16)17)8-12(13)20(23)24/h7-8,10H,2-6H2,1H3.
What are the key properties of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine?
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine has a molecular weight of 363.29 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine is sourced from PubChem (CID 133271270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).