2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole

C15H14F3N3O4 — CID 133323042

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC2CC=CCC2C1
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)11-5-12(20(22)23)14(13(6-11)21(24)25)19-7-9-3-1-2-4-10(9)8-19/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyHRUBWNLMVNXJFJ-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.92
Rot. Bonds3

About 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole

2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 133323042) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID133323042
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC2CC=CCC2C1
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)11-5-12(20(22)23)14(13(6-11)21(24)25)19-7-9-3-1-2-4-10(9)8-19/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyHRUBWNLMVNXJFJ-UHFFFAOYSA-N
XLogP3.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-[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
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270
(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine
CID 97015229
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
CID 7176886
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-thiophen-2-ylmorpholine
CID 133363538
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 133323042) is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC2CC=CCC2C1.
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is HRUBWNLMVNXJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c16-15(17,18)11-5-12(20(22)23)14(13(6-11)21(24)25)19-7-9-3-1-2-4-10(9)8-19/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole?
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 357.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 133323042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).