2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H16F3N3 — CID 121185338

IUPAC2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1
InChIInChI=1S/C13H16F3N3/c1-18-5-9-7-19(8-10(9)6-18)12-3-2-11(4-17-12)13(14,15)16/h2-4,9-10H,5-8H2,1H3
InChIKeyPECMPOMLJRXQLH-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.10
Rot. Bonds1

About 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 121185338) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID121185338
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1
InChIInChI=1S/C13H16F3N3/c1-18-5-9-7-19(8-10(9)6-18)12-3-2-11(4-17-12)13(14,15)16/h2-4,9-10H,5-8H2,1H3
InChIKeyPECMPOMLJRXQLH-UHFFFAOYSA-N
XLogP2.10
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 121185338) is 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1.
What is the InChIKey of 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is PECMPOMLJRXQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-18-5-9-7-19(8-10(9)6-18)12-3-2-11(4-17-12)13(14,15)16/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 271.29 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 121185338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).