1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine

C14H14F3N5O2 — CID 133455677

IUPAC1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(n3ccnn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)12-9-11(1-2-13(12)22(23)24)20-6-3-10(4-7-20)21-8-5-18-19-21/h1-2,5,8-10H,3-4,6-7H2
InChIKeyHESWLEAYFZYSMY-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.05
Rot. Bonds3

About 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine

1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine (PubChem CID 133455677) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine.

Molecular Properties

Compound Name1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
PubChem CID133455677
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(n3ccnn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)12-9-11(1-2-13(12)22(23)24)20-6-3-10(4-7-20)21-8-5-18-19-21/h1-2,5,8-10H,3-4,6-7H2
InChIKeyHESWLEAYFZYSMY-UHFFFAOYSA-N
XLogP3.05
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.05
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-(4-fluoro-2-nitrophenyl)-4-(triazol-1-yl)piperidine
CID 75398503
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 133395983
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
6-nitro-7-[4-(triazol-1-yl)piperidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 133455662
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198
5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one
CID 58576531

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine?
The IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine (CID 133455677) is 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine.
What is the SMILES notation for 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine?
The canonical SMILES for 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine is O=[N+]([O-])c1ccc(N2CCC(n3ccnn3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine?
The InChIKey is HESWLEAYFZYSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c15-14(16,17)12-9-11(1-2-13(12)22(23)24)20-6-3-10(4-7-20)21-8-5-18-19-21/h1-2,5,8-10H,3-4,6-7H2.
What are the key properties of 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine?
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine has a molecular weight of 341.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine is sourced from PubChem (CID 133455677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).