1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone

C19H18F3N3O4 — CID 2541754

IUPAC1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C19H18F3N3O4/c1-13(26)23-8-10-24(11-9-23)14-2-4-15(5-3-14)29-16-6-7-18(25(27)28)17(12-16)19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyLXSKJZACELIGDN-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 2541754) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID2541754
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C19H18F3N3O4/c1-13(26)23-8-10-24(11-9-23)14-2-4-15(5-3-14)29-16-6-7-18(25(27)28)17(12-16)19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyLXSKJZACELIGDN-UHFFFAOYSA-N
XLogP4.07
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
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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Related Compounds

1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
CID 9112357
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576120
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
CID 58577099
1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone
CID 67282779
methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one
CID 157053049
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88984035
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone (CID 2541754) is 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is LXSKJZACELIGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-13(26)23-8-10-24(11-9-23)14-2-4-15(5-3-14)29-16-6-7-18(25(27)28)17(12-16)19(20,21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 409.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2541754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).