3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione

C26H22Br2F6N4O2 — CID 167640242

IUPAC3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione
SMILESNCCC(c1ccc(Br)nc1)C(F)(F)F.O=C1c2ccccc2C(=O)N1CCC(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O2.C9H10BrF3N2/c18-14-6-5-10(9-22-14)13(17(19,20)21)7-8-23-15(24)11-3-1-2-4-12(11)16(23)25;10-8-2-1-6(5-15-8)7(3-4-14)9(11,12)13/h1-6,9,13H,7-8H2;1-2,5,7H,3-4,14H2
InChIKeyPBKWRKOPGXOHNS-UHFFFAOYSA-N
MW696.28 g/mol
LogP7.02
Rot. Bonds7

About 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione

3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione (PubChem CID 167640242) has the molecular formula C26H22Br2F6N4O2 and a molecular weight of 696.28 g/mol. Its IUPAC name is 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione
PubChem CID167640242
Molecular FormulaC26H22Br2F6N4O2
Molecular Weight696.28 g/mol
Exact Mass694.00
IUPAC Name3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione
SMILESNCCC(c1ccc(Br)nc1)C(F)(F)F.O=C1c2ccccc2C(=O)N1CCC(c1ccc(Br)nc1)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O2.C9H10BrF3N2/c18-14-6-5-10(9-22-14)13(17(19,20)21)7-8-23-15(24)11-3-1-2-4-12(11)16(23)25;10-8-2-1-6(5-15-8)7(3-4-14)9(11,12)13/h1-6,9,13H,7-8H2;1-2,5,7H,3-4,14H2
InChIKeyPBKWRKOPGXOHNS-UHFFFAOYSA-N
XLogP7.02
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.28
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione?
The IUPAC name of 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione (CID 167640242) is 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione.
What is the SMILES notation for 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione?
The canonical SMILES for 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione is NCCC(c1ccc(Br)nc1)C(F)(F)F.O=C1c2ccccc2C(=O)N1CCC(c1ccc(Br)nc1)C(F)(F)F.
What is the InChIKey of 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione?
The InChIKey is PBKWRKOPGXOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2.C9H10BrF3N2/c18-14-6-5-10(9-22-14)13(17(19,20)21)7-8-23-15(24)11-3-1-2-4-12(11)16(23)25;10-8-2-1-6(5-15-8)7(3-4-14)9(11,12)13/h1-6,9,13H,7-8H2;1-2,5,7H,3-4,14H2.
What are the key properties of 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione?
3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione has a molecular weight of 696.28 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione is sourced from PubChem (CID 167640242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).