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

C14H17ClF3N3 — CID 106768490

IUPAC(4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFC(F)(F)c1nc(Cl)cc(N2CCC[C@H]3CCCC[C@H]32)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/t9-,10-/m1/s1
InChIKeyIFIMYIRPGUTGTG-NXEZZACHSA-N
MW319.76 g/mol
LogP4.31
Rot. Bonds1

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

(4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 106768490) has the molecular formula C14H17ClF3N3 and a molecular weight of 319.76 g/mol. Its IUPAC name is (4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID106768490
Molecular FormulaC14H17ClF3N3
Molecular Weight319.76 g/mol
Exact Mass319.11
IUPAC Name(4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFC(F)(F)c1nc(Cl)cc(N2CCC[C@H]3CCCC[C@H]32)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/t9-,10-/m1/s1
InChIKeyIFIMYIRPGUTGTG-NXEZZACHSA-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 (4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 106768490) is (4aR,8aR)-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 (4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-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(N2CCC[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of (4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is IFIMYIRPGUTGTG-NXEZZACHSA-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/t9-,10-/m1/s1.
What are the key properties of (4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-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 (4aR,8aR)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 106768490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).