1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane

C12H13F3N4O4 — CID 2765776

IUPAC1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCNCC1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)8-6-9(18(20)21)11(10(7-8)19(22)23)17-4-1-2-16-3-5-17/h6-7,16H,1-5H2
InChIKeyLIMYOJCJMVMSQY-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.32
Rot. Bonds3

About 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane

1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane (PubChem CID 2765776) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
PubChem CID2765776
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCNCC1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)8-6-9(18(20)21)11(10(7-8)19(22)23)17-4-1-2-16-3-5-17/h6-7,16H,1-5H2
InChIKeyLIMYOJCJMVMSQY-UHFFFAOYSA-N
XLogP2.32
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.32
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'}

Analyze 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
(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-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133323042
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane?
The IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane (CID 2765776) is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCNCC1.
What is the InChIKey of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane?
The InChIKey is LIMYOJCJMVMSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c13-12(14,15)8-6-9(18(20)21)11(10(7-8)19(22)23)17-4-1-2-16-3-5-17/h6-7,16H,1-5H2.
What are the key properties of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane?
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane has a molecular weight of 334.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 2765776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).