1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine

C11H12F3N3O3 — CID 173469686

IUPAC1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(N2CCNCC2)ccc1OC(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)20-10-2-1-8(7-9(10)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2
InChIKeyQBZMBSOIRZHMQR-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.90
Rot. Bonds3

About 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine

1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine (PubChem CID 173469686) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine
PubChem CID173469686
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(N2CCNCC2)ccc1OC(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)20-10-2-1-8(7-9(10)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2
InChIKeyQBZMBSOIRZHMQR-UHFFFAOYSA-N
XLogP1.90
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;dihydrochloride
CID 86618922
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518
1-[3-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 121226455
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
CID 91457988
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
(4-morpholin-4-yl-2-nitrophenyl) carbamate
CID 175004808
1-(3-nitrophenyl)piperazine
CID 2760216

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine?
The IUPAC name of 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine (CID 173469686) is 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine.
What is the SMILES notation for 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine?
The canonical SMILES for 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine is O=[N+]([O-])c1cc(N2CCNCC2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine?
The InChIKey is QBZMBSOIRZHMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)20-10-2-1-8(7-9(10)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2.
What are the key properties of 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine?
1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine has a molecular weight of 291.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(trifluoromethoxy)phenyl]piperazine is sourced from PubChem (CID 173469686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).