Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole

C11H13F3N4 — CID 44412150

IUPAC1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESC1CN(C2C1CNC2)C3=NC=CC(=N3)C(F)(F)F
InChIInChI=1S/C11H13F3N4/c12-11(13,14)9-1-3-16-10(17-9)18-4-2-7-5-15-6-8(7)18/h1,3,7-8,15H,2,4-6H2
InChIKeyLGUHTSNWHUTCTC-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.40
Rot. Bonds1

About Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole

Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole (PubChem CID 44412150) has the molecular formula C11H13F3N4 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound NameRac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
PubChem CID44412150
Molecular FormulaC11H13F3N4
Molecular Weight258.24 g/mol
Exact Mass258.11
IUPAC Name1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESC1CN(C2C1CNC2)C3=NC=CC(=N3)C(F)(F)F
InChIInChI=1S/C11H13F3N4/c12-11(13,14)9-1-3-16-10(17-9)18-4-2-7-5-15-6-8(7)18/h1,3,7-8,15H,2,4-6H2
InChIKeyLGUHTSNWHUTCTC-UHFFFAOYSA-N
XLogP1.40
TPSA41.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity309

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 44412389
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CID 44412314
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CID 2796122
CID 2796122
CID 122156851
CID 122156851
CID 132327527
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CID 56866073
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Frequently Asked Questions

What is the IUPAC name of Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The IUPAC name of Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole (CID 44412150) is 1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The canonical SMILES for Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole is C1CN(C2C1CNC2)C3=NC=CC(=N3)C(F)(F)F.
What is the InChIKey of Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The InChIKey is LGUHTSNWHUTCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4/c12-11(13,14)9-1-3-16-10(17-9)18-4-2-7-5-15-6-8(7)18/h1,3,7-8,15H,2,4-6H2.
What are the key properties of Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole has a molecular weight of 258.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 44412150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).