1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine

C15H18ClFN4 — CID 66077934

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine
SMILESNc1nc2cc(Cl)c(F)cc2n1C1CCN2CCCCC12
InChIInChI=1S/C15H18ClFN4/c16-9-7-11-14(8-10(9)17)21(15(18)19-11)13-4-6-20-5-2-1-3-12(13)20/h7-8,12-13H,1-6H2,(H2,18,19)
InChIKeyAWCQMMRFJHGBGS-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.21
Rot. Bonds1

About 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine (PubChem CID 66077934) has the molecular formula C15H18ClFN4 and a molecular weight of 308.79 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine
PubChem CID66077934
Molecular FormulaC15H18ClFN4
Molecular Weight308.79 g/mol
Exact Mass308.12
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine
SMILESNc1nc2cc(Cl)c(F)cc2n1C1CCN2CCCCC12
InChIInChI=1S/C15H18ClFN4/c16-9-7-11-14(8-10(9)17)21(15(18)19-11)13-4-6-20-5-2-1-3-12(13)20/h7-8,12-13H,1-6H2,(H2,18,19)
InChIKeyAWCQMMRFJHGBGS-UHFFFAOYSA-N
XLogP3.21
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine (CID 66077934) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine is Nc1nc2cc(Cl)c(F)cc2n1C1CCN2CCCCC12.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine?
The InChIKey is AWCQMMRFJHGBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4/c16-9-7-11-14(8-10(9)17)21(15(18)19-11)13-4-6-20-5-2-1-3-12(13)20/h7-8,12-13H,1-6H2,(H2,18,19).
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine has a molecular weight of 308.79 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine is sourced from PubChem (CID 66077934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).