3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine

C10H8F3N3O — CID 18006514

IUPAC3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(OCC(F)(F)F)cc21
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)4-17-5-1-2-6-7(3-5)9(15)16-8(6)14/h1-3H,4H2,(H3,14,15,16)
InChIKeyNNIZXJDGPAYWEF-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.67
Rot. Bonds2

About 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine

3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine (PubChem CID 18006514) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine.

Molecular Properties

Compound Name3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine
PubChem CID18006514
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(OCC(F)(F)F)cc21
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)4-17-5-1-2-6-7(3-5)9(15)16-8(6)14/h1-3H,4H2,(H3,14,15,16)
InChIKeyNNIZXJDGPAYWEF-UHFFFAOYSA-N
XLogP1.67
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine?
The IUPAC name of 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine (CID 18006514) is 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine.
What is the SMILES notation for 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine?
The canonical SMILES for 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine is [H]/N=C1\N=C(N)c2ccc(OCC(F)(F)F)cc21.
What is the InChIKey of 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine?
The InChIKey is NNIZXJDGPAYWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c11-10(12,13)4-17-5-1-2-6-7(3-5)9(15)16-8(6)14/h1-3H,4H2,(H3,14,15,16).
What are the key properties of 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine?
3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine has a molecular weight of 243.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-(2,2,2-trifluoroethoxy)isoindol-1-amine is sourced from PubChem (CID 18006514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).