bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride

C29H36ClF6N3O4 — CID 162214125

IUPACbicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESC.C1CC2CCC1C2.Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.Cl.O=[N+]([O-])c1ccc(N2C3CCC2CC3)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O2.C8H6F3NO2.C7H12.CH4.ClH/c14-13(15,16)11-7-10(5-6-12(11)18(19)20)17-8-1-2-9(17)4-3-8;1-5-2-3-7(12(13)14)6(4-5)8(9,10)11;1-2-7-4-3-6(1)5-7;;/h5-9H,1-4H2;2-4H,1H3;6-7H,1-5H2;1H4;1H
InChIKeyZWVBERBGSQOAAZ-UHFFFAOYSA-N
MW640.07 g/mol
LogP9.92
Rot. Bonds3

About bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride

bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 162214125) has the molecular formula C29H36ClF6N3O4 and a molecular weight of 640.07 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
PubChem CID162214125
Molecular FormulaC29H36ClF6N3O4
Molecular Weight640.07 g/mol
Exact Mass639.23
IUPAC Namebicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
SMILESC.C1CC2CCC1C2.Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.Cl.O=[N+]([O-])c1ccc(N2C3CCC2CC3)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O2.C8H6F3NO2.C7H12.CH4.ClH/c14-13(15,16)11-7-10(5-6-12(11)18(19)20)17-8-1-2-9(17)4-3-8;1-5-2-3-7(12(13)14)6(4-5)8(9,10)11;1-2-7-4-3-6(1)5-7;;/h5-9H,1-4H2;2-4H,1H3;6-7H,1-5H2;1H4;1H
InChIKeyZWVBERBGSQOAAZ-UHFFFAOYSA-N
XLogP9.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.07
LogP ≤ 59.92
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'}

Analyze bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride with MolForge

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Related Compounds

2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
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-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
CID 133455677
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
CID 10309242
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The IUPAC name of bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride (CID 162214125) is bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride.
What is the SMILES notation for bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The canonical SMILES for bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is C.C1CC2CCC1C2.Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.Cl.O=[N+]([O-])c1ccc(N2C3CCC2CC3)cc1C(F)(F)F.
What is the InChIKey of bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
The InChIKey is ZWVBERBGSQOAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2.C8H6F3NO2.C7H12.CH4.ClH/c14-13(15,16)11-7-10(5-6-12(11)18(19)20)17-8-1-2-9(17)4-3-8;1-5-2-3-7(12(13)14)6(4-5)8(9,10)11;1-2-7-4-3-6(1)5-7;;/h5-9H,1-4H2;2-4H,1H3;6-7H,1-5H2;1H4;1H.
What are the key properties of bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride?
bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 640.07 g/mol, XLogP of 9.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 162214125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).