4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C12H13ClF3N3O — CID 106767539

IUPAC4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFC(F)(F)c1nc(Cl)cc(N2CCOC3CCCC32)n1
InChIInChI=1S/C12H13ClF3N3O/c13-9-6-10(18-11(17-9)12(14,15)16)19-4-5-20-8-3-1-2-7(8)19/h6-8H,1-5H2
InChIKeySRNJPCPAIBBROO-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.91
Rot. Bonds1

About 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 106767539) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID106767539
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFC(F)(F)c1nc(Cl)cc(N2CCOC3CCCC32)n1
InChIInChI=1S/C12H13ClF3N3O/c13-9-6-10(18-11(17-9)12(14,15)16)19-4-5-20-8-3-1-2-7(8)19/h6-8H,1-5H2
InChIKeySRNJPCPAIBBROO-UHFFFAOYSA-N
XLogP2.91
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 106767539) is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is FC(F)(F)c1nc(Cl)cc(N2CCOC3CCCC32)n1.
What is the InChIKey of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is SRNJPCPAIBBROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c13-9-6-10(18-11(17-9)12(14,15)16)19-4-5-20-8-3-1-2-7(8)19/h6-8H,1-5H2.
What are the key properties of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 307.70 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 106767539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).