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

C14H17ClF3N3 — CID 106767242

IUPAC1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFC(F)(F)c1nc(Cl)cc(N2CCCC3CCCCC32)n1
InChIInChI=1S/C14H17ClF3N3/c15-11-8-12(20-13(19-11)14(16,17)18)21-7-3-5-9-4-1-2-6-10(9)21/h8-10H,1-7H2
InChIKeyIFIMYIRPGUTGTG-UHFFFAOYSA-N
MW319.76 g/mol
LogP4.31
Rot. Bonds1

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

1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 106767242) has the molecular formula C14H17ClF3N3 and a molecular weight of 319.76 g/mol. Its IUPAC name is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID106767242
Molecular FormulaC14H17ClF3N3
Molecular Weight319.76 g/mol
Exact Mass319.11
IUPAC Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFC(F)(F)c1nc(Cl)cc(N2CCCC3CCCCC32)n1
InChIInChI=1S/C14H17ClF3N3/c15-11-8-12(20-13(19-11)14(16,17)18)21-7-3-5-9-4-1-2-6-10(9)21/h8-10H,1-7H2
InChIKeyIFIMYIRPGUTGTG-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 106767242) is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is FC(F)(F)c1nc(Cl)cc(N2CCCC3CCCCC32)n1.
What is the InChIKey of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is IFIMYIRPGUTGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3/c15-11-8-12(20-13(19-11)14(16,17)18)21-7-3-5-9-4-1-2-6-10(9)21/h8-10H,1-7H2.
What are the key properties of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 319.76 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 106767242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).