3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C11H11ClF3N3O — CID 86665901

IUPAC3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(N2CC3CCC(C2)O3)nc(Cl)n1
InChIInChI=1S/C11H11ClF3N3O/c12-10-16-8(11(13,14)15)3-9(17-10)18-4-6-1-2-7(5-18)19-6/h3,6-7H,1-2,4-5H2
InChIKeyBEKJBIWZUZFMCC-UHFFFAOYSA-N
MW293.68 g/mol
LogP2.52
Rot. Bonds1

About 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 86665901) has the molecular formula C11H11ClF3N3O and a molecular weight of 293.68 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID86665901
Molecular FormulaC11H11ClF3N3O
Molecular Weight293.68 g/mol
Exact Mass293.05
IUPAC Name3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(N2CC3CCC(C2)O3)nc(Cl)n1
InChIInChI=1S/C11H11ClF3N3O/c12-10-16-8(11(13,14)15)3-9(17-10)18-4-6-1-2-7(5-18)19-6/h3,6-7H,1-2,4-5H2
InChIKeyBEKJBIWZUZFMCC-UHFFFAOYSA-N
XLogP2.52
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 137550446
(1S,4S)-5-[6-methyl-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 147489533
4-Methyl-6-[2-(trifluoromethyl)-4-morpholinyl]-2-pyrimidinamine
CID 70779694
2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 82460863
4-methyl-6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
CID 95896147
4-methyl-6-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
CID 95896148
1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100778358
1-[[(2R)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100778361
1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778364
1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100778366
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778379
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778382

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 86665901) is 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is FC(F)(F)c1cc(N2CC3CCC(C2)O3)nc(Cl)n1.
What is the InChIKey of 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is BEKJBIWZUZFMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O/c12-10-16-8(11(13,14)15)3-9(17-10)18-4-6-1-2-7(5-18)19-6/h3,6-7H,1-2,4-5H2.
What are the key properties of 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 293.68 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 86665901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).