1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C13H13F3N4O5 — CID 5161589

IUPAC1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13F3N4O5/c1-8(21)17-2-4-18(5-3-17)12-10(19(22)23)6-9(13(14,15)16)7-11(12)20(24)25/h6-7H,2-5H2,1H3
InChIKeyHZXNLLRBDYYHQS-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.19
Rot. Bonds3

About 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 5161589) has the molecular formula C13H13F3N4O5 and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID5161589
Molecular FormulaC13H13F3N4O5
Molecular Weight362.26 g/mol
Exact Mass362.08
IUPAC Name1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13F3N4O5/c1-8(21)17-2-4-18(5-3-17)12-10(19(22)23)6-9(13(14,15)16)7-11(12)20(24)25/h6-7H,2-5H2,1H3
InChIKeyHZXNLLRBDYYHQS-UHFFFAOYSA-N
XLogP2.19
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.19
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

(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4158930
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2765776
(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
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133323042
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
CID 7176886
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 5161589) is 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is HZXNLLRBDYYHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O5/c1-8(21)17-2-4-18(5-3-17)12-10(19(22)23)6-9(13(14,15)16)7-11(12)20(24)25/h6-7H,2-5H2,1H3.
What are the key properties of 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 362.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5161589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).