1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine

C17H21F3N4O4 — CID 133317841

IUPAC1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C17H21F3N4O4/c18-17(19,20)13-9-14(23(25)26)16(15(10-13)24(27)28)22-7-3-12(4-8-22)11-21-5-1-2-6-21/h9-10,12H,1-8,11H2
InChIKeySHOMBNYSBXQJQU-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.83
Rot. Bonds5

About 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine

1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine (PubChem CID 133317841) has the molecular formula C17H21F3N4O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
PubChem CID133317841
Molecular FormulaC17H21F3N4O4
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C17H21F3N4O4/c18-17(19,20)13-9-14(23(25)26)16(15(10-13)24(27)28)22-7-3-12(4-8-22)11-21-5-1-2-6-21/h9-10,12H,1-8,11H2
InChIKeySHOMBNYSBXQJQU-UHFFFAOYSA-N
XLogP3.83
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.83
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-ethoxypiperidine
CID 133271270
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2765776
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
CID 7176886
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133323042
(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
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305309
(Z)-but-2-enedioic acid;bis(2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)thiochromen-4-one)
CID 175514088

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine?
The IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine (CID 133317841) is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine.
What is the SMILES notation for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine?
The canonical SMILES for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC(CN2CCCC2)CC1.
What is the InChIKey of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine?
The InChIKey is SHOMBNYSBXQJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O4/c18-17(19,20)13-9-14(23(25)26)16(15(10-13)24(27)28)22-7-3-12(4-8-22)11-21-5-1-2-6-21/h9-10,12H,1-8,11H2.
What are the key properties of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine?
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine has a molecular weight of 402.37 g/mol, XLogP of 3.83, 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-(pyrrolidin-1-ylmethyl)piperidine is sourced from PubChem (CID 133317841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).