3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine

C26H15F6N3 — CID 11081383

IUPAC3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3cc(-c4cccc(C(F)(F)F)c4)c(-c4cccc(C(F)(F)F)c4)cc3cc21
InChIInChI=1S/C26H15F6N3/c27-25(28,29)17-5-1-3-13(7-17)19-9-15-11-21-22(24(34)35-23(21)33)12-16(15)10-20(19)14-4-2-6-18(8-14)26(30,31)32/h1-12H,(H3,33,34,35)
InChIKeyYTABVERJHPHBMV-UHFFFAOYSA-N
MW483.42 g/mol
LogP7.26
Rot. Bonds2

About 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine

3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine (PubChem CID 11081383) has the molecular formula C26H15F6N3 and a molecular weight of 483.42 g/mol. Its IUPAC name is 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine.

Molecular Properties

Compound Name3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine
PubChem CID11081383
Molecular FormulaC26H15F6N3
Molecular Weight483.42 g/mol
Exact Mass483.12
IUPAC Name3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3cc(-c4cccc(C(F)(F)F)c4)c(-c4cccc(C(F)(F)F)c4)cc3cc21
InChIInChI=1S/C26H15F6N3/c27-25(28,29)17-5-1-3-13(7-17)19-9-15-11-21-22(24(34)35-23(21)33)12-16(15)10-20(19)14-4-2-6-18(8-14)26(30,31)32/h1-12H,(H3,33,34,35)
InChIKeyYTABVERJHPHBMV-UHFFFAOYSA-N
XLogP7.26
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine?
The IUPAC name of 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine (CID 11081383) is 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine.
What is the SMILES notation for 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine?
The canonical SMILES for 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine is [H]/N=C1\N=C(N)c2cc3cc(-c4cccc(C(F)(F)F)c4)c(-c4cccc(C(F)(F)F)c4)cc3cc21.
What is the InChIKey of 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine?
The InChIKey is YTABVERJHPHBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F6N3/c27-25(28,29)17-5-1-3-13(7-17)19-9-15-11-21-22(24(34)35-23(21)33)12-16(15)10-20(19)14-4-2-6-18(8-14)26(30,31)32/h1-12H,(H3,33,34,35).
What are the key properties of 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine?
3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine has a molecular weight of 483.42 g/mol, XLogP of 7.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-6,7-bis[3-(trifluoromethyl)phenyl]benzo[f]isoindol-1-amine is sourced from PubChem (CID 11081383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).