3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine

C20H11BrF5N3 — CID 58579492

IUPAC3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESNC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(Br)c2)c2cccc(F)c21
InChIInChI=1S/C20H11BrF5N3/c21-13-8-10(4-5-14(13)22)19(11-6-7-28-16(9-11)20(24,25)26)12-2-1-3-15(23)17(12)18(27)29-19/h1-9H,(H2,27,29)
InChIKeyHXEADAXXAJRDDB-UHFFFAOYSA-N
MW468.22 g/mol
LogP5.15
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine

3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (PubChem CID 58579492) has the molecular formula C20H11BrF5N3 and a molecular weight of 468.22 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
PubChem CID58579492
Molecular FormulaC20H11BrF5N3
Molecular Weight468.22 g/mol
Exact Mass467.01
IUPAC Name3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESNC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(Br)c2)c2cccc(F)c21
InChIInChI=1S/C20H11BrF5N3/c21-13-8-10(4-5-14(13)22)19(11-6-7-28-16(9-11)20(24,25)26)12-2-1-3-15(23)17(12)18(27)29-19/h1-9H,(H2,27,29)
InChIKeyHXEADAXXAJRDDB-UHFFFAOYSA-N
XLogP5.15
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.22
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (CID 58579492) is 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is NC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(Br)c2)c2cccc(F)c21.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The InChIKey is HXEADAXXAJRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF5N3/c21-13-8-10(4-5-14(13)22)19(11-6-7-28-16(9-11)20(24,25)26)12-2-1-3-15(23)17(12)18(27)29-19/h1-9H,(H2,27,29).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine has a molecular weight of 468.22 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-7-fluoro-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is sourced from PubChem (CID 58579492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).