2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C14H17ClF3N3 — CID 106767241

IUPAC2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESFC(F)(F)c1nc(Cl)cc(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C14H17ClF3N3/c15-11-7-12(20-13(19-11)14(16,17)18)21-6-5-9-3-1-2-4-10(9)8-21/h7,9-10H,1-6,8H2
InChIKeyDMPQHPUOHRMYBE-UHFFFAOYSA-N
MW319.76 g/mol
LogP4.17
Rot. Bonds1

About 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 106767241) has the molecular formula C14H17ClF3N3 and a molecular weight of 319.76 g/mol. Its IUPAC name is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID106767241
Molecular FormulaC14H17ClF3N3
Molecular Weight319.76 g/mol
Exact Mass319.11
IUPAC Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESFC(F)(F)c1nc(Cl)cc(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C14H17ClF3N3/c15-11-7-12(20-13(19-11)14(16,17)18)21-6-5-9-3-1-2-4-10(9)8-21/h7,9-10H,1-6,8H2
InChIKeyDMPQHPUOHRMYBE-UHFFFAOYSA-N
XLogP4.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 106767241) is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is FC(F)(F)c1nc(Cl)cc(N2CCC3CCCCC3C2)n1.
What is the InChIKey of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is DMPQHPUOHRMYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3/c15-11-7-12(20-13(19-11)14(16,17)18)21-6-5-9-3-1-2-4-10(9)8-21/h7,9-10H,1-6,8H2.
What are the key properties of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 319.76 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 106767241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).