(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine

C13H15F3N4O4 — CID 7313016

IUPAC(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
SMILESC[C@H]1CN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C[C@H](C)N1
InChIInChI=1S/C13H15F3N4O4/c1-7-5-18(6-8(2)17-7)12-10(19(21)22)3-9(13(14,15)16)4-11(12)20(23)24/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyQQXPEFSDYYTWGB-YUMQZZPRSA-N
MW348.28 g/mol
LogP2.71
Rot. Bonds3

About (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine

(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine (PubChem CID 7313016) has the molecular formula C13H15F3N4O4 and a molecular weight of 348.28 g/mol. Its IUPAC name is (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
PubChem CID7313016
Molecular FormulaC13H15F3N4O4
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC Name(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
SMILESC[C@H]1CN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C[C@H](C)N1
InChIInChI=1S/C13H15F3N4O4/c1-7-5-18(6-8(2)17-7)12-10(19(21)22)3-9(13(14,15)16)4-11(12)20(23)24/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyQQXPEFSDYYTWGB-YUMQZZPRSA-N
XLogP2.71
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

(3R,5R)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313018
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133323042
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2765776
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
CID 7176886
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine
CID 97015229
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine?
The IUPAC name of (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine (CID 7313016) is (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine.
What is the SMILES notation for (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine?
The canonical SMILES for (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine is C[C@H]1CN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C[C@H](C)N1.
What is the InChIKey of (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine?
The InChIKey is QQXPEFSDYYTWGB-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H15F3N4O4/c1-7-5-18(6-8(2)17-7)12-10(19(21)22)3-9(13(14,15)16)4-11(12)20(23)24/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine?
(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine has a molecular weight of 348.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 7313016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).