3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine

C13H11F6N3O — CID 23363509

IUPAC3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCC(C)(C(F)(F)F)C(F)(F)F)cccc21
InChIInChI=1S/C13H11F6N3O/c1-11(12(14,15)16,13(17,18)19)5-23-7-4-2-3-6-8(7)10(21)22-9(6)20/h2-4H,5H2,1H3,(H3,20,21,22)
InChIKeyWHTJRUVYPNMOOX-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.24
Rot. Bonds3

About 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine

3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine (PubChem CID 23363509) has the molecular formula C13H11F6N3O and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine.

Molecular Properties

Compound Name3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine
PubChem CID23363509
Molecular FormulaC13H11F6N3O
Molecular Weight339.24 g/mol
Exact Mass339.08
IUPAC Name3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCC(C)(C(F)(F)F)C(F)(F)F)cccc21
InChIInChI=1S/C13H11F6N3O/c1-11(12(14,15)16,13(17,18)19)5-23-7-4-2-3-6-8(7)10(21)22-9(6)20/h2-4H,5H2,1H3,(H3,20,21,22)
InChIKeyWHTJRUVYPNMOOX-UHFFFAOYSA-N
XLogP3.24
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxybenzene-1-carboximidamide
CID 4058756
6-(2,2-Dimethylpropoxy)-1-imino-1H-isoindol-3-amine
CID 13888472
6-(4-tert-Butylphenoxy)-1-imino-1H-isoindol-3-amine
CID 14558052
4,7-Diisopropoxy-1,3-diiminoisoindoline
CID 10801390
3-Imino-5-propan-2-yloxyisoindol-1-amine
CID 12773071
7-(2,2-Dimethylpropoxy)-3-iminoisoindol-1-amine
CID 15297476
3-Imino-5-phenoxyisoindol-1-amine
CID 19606674
7-Hexoxy-3-iminoisoindol-1-amine
CID 21471047
3-Amino-1-imino-5-methoxy-1H-isoindole
CID 120010
3-Propoxybenzamidine
CID 309353
2-Ethoxybenzamidine
CID 3251023
3-Imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine
CID 18006514

Frequently Asked Questions

What is the IUPAC name of 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine?
The IUPAC name of 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine (CID 23363509) is 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine.
What is the SMILES notation for 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine?
The canonical SMILES for 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCC(C)(C(F)(F)F)C(F)(F)F)cccc21.
What is the InChIKey of 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine?
The InChIKey is WHTJRUVYPNMOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3O/c1-11(12(14,15)16,13(17,18)19)5-23-7-4-2-3-6-8(7)10(21)22-9(6)20/h2-4H,5H2,1H3,(H3,20,21,22).
What are the key properties of 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine?
3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine has a molecular weight of 339.24 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-7-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]isoindol-1-amine is sourced from PubChem (CID 23363509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).