3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine

C14H13F6N3O2 — CID 12606474

IUPAC3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc(COCC(F)(F)F)c(COCC(F)(F)F)cc21
InChIInChI=1S/C14H13F6N3O2/c15-13(16,17)5-24-3-7-1-9-10(12(22)23-11(9)21)2-8(7)4-25-6-14(18,19)20/h1-2H,3-6H2,(H3,21,22,23)
InChIKeyFKIKOWAMHMSADE-UHFFFAOYSA-N
MW369.27 g/mol
LogP2.89
Rot. Bonds6

About 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine

3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine (PubChem CID 12606474) has the molecular formula C14H13F6N3O2 and a molecular weight of 369.27 g/mol. Its IUPAC name is 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine.

Molecular Properties

Compound Name3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine
PubChem CID12606474
Molecular FormulaC14H13F6N3O2
Molecular Weight369.27 g/mol
Exact Mass369.09
IUPAC Name3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc(COCC(F)(F)F)c(COCC(F)(F)F)cc21
InChIInChI=1S/C14H13F6N3O2/c15-13(16,17)5-24-3-7-1-9-10(12(22)23-11(9)21)2-8(7)4-25-6-14(18,19)20/h1-2H,3-6H2,(H3,21,22,23)
InChIKeyFKIKOWAMHMSADE-UHFFFAOYSA-N
XLogP2.89
TPSA80.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine?
The IUPAC name of 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine (CID 12606474) is 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine.
What is the SMILES notation for 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine?
The canonical SMILES for 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine is [H]/N=C1\N=C(N)c2cc(COCC(F)(F)F)c(COCC(F)(F)F)cc21.
What is the InChIKey of 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine?
The InChIKey is FKIKOWAMHMSADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3O2/c15-13(16,17)5-24-3-7-1-9-10(12(22)23-11(9)21)2-8(7)4-25-6-14(18,19)20/h1-2H,3-6H2,(H3,21,22,23).
What are the key properties of 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine?
3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine has a molecular weight of 369.27 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine is sourced from PubChem (CID 12606474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).