1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine

C21H21F6N3O3 — CID 22353141

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine
SMILESO=[N+]([O-])c1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C21H21F6N3O3/c22-20(23,24)15-9-14(10-16(11-15)21(25,26)27)12-33-13-19(29-7-5-28-6-8-29)17-3-1-2-4-18(17)30(31)32/h1-4,9-11,19,28H,5-8,12-13H2
InChIKeyFTAMNSGBFIOCFN-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.80
Rot. Bonds7

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine (PubChem CID 22353141) has the molecular formula C21H21F6N3O3 and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine
PubChem CID22353141
Molecular FormulaC21H21F6N3O3
Molecular Weight477.41 g/mol
Exact Mass477.15
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine
SMILESO=[N+]([O-])c1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C21H21F6N3O3/c22-20(23,24)15-9-14(10-16(11-15)21(25,26)27)12-33-13-19(29-7-5-28-6-8-29)17-3-1-2-4-18(17)30(31)32/h1-4,9-11,19,28H,5-8,12-13H2
InChIKeyFTAMNSGBFIOCFN-UHFFFAOYSA-N
XLogP4.80
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine (CID 22353141) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine is O=[N+]([O-])c1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine?
The InChIKey is FTAMNSGBFIOCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O3/c22-20(23,24)15-9-14(10-16(11-15)21(25,26)27)12-33-13-19(29-7-5-28-6-8-29)17-3-1-2-4-18(17)30(31)32/h1-4,9-11,19,28H,5-8,12-13H2.
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine has a molecular weight of 477.41 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 22353141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).