(8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine

C13H17FN2 — CID 92569416

IUPAC(8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
SMILESFc1ccc([C@]23CCCN2CCCN3)cc1
InChIInChI=1S/C13H17FN2/c14-12-5-3-11(4-6-12)13-7-1-9-16(13)10-2-8-15-13/h3-6,15H,1-2,7-10H2/t13-/m0/s1
InChIKeyIBGMNLQEZMKMKB-ZDUSSCGKSA-N
MW220.29 g/mol
LogP2.07
Rot. Bonds1

About (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine

(8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine (PubChem CID 92569416) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine.

Molecular Properties

Compound Name(8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
PubChem CID92569416
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name(8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
SMILESFc1ccc([C@]23CCCN2CCCN3)cc1
InChIInChI=1S/C13H17FN2/c14-12-5-3-11(4-6-12)13-7-1-9-16(13)10-2-8-15-13/h3-6,15H,1-2,7-10H2/t13-/m0/s1
InChIKeyIBGMNLQEZMKMKB-ZDUSSCGKSA-N
XLogP2.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine?
The IUPAC name of (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine (CID 92569416) is (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine.
What is the SMILES notation for (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine?
The canonical SMILES for (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine is Fc1ccc([C@]23CCCN2CCCN3)cc1.
What is the InChIKey of (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine?
The InChIKey is IBGMNLQEZMKMKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17FN2/c14-12-5-3-11(4-6-12)13-7-1-9-16(13)10-2-8-15-13/h3-6,15H,1-2,7-10H2/t13-/m0/s1.
What are the key properties of (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine?
(8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine has a molecular weight of 220.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine is sourced from PubChem (CID 92569416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).