5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H14F3N3 — CID 60917487

IUPAC5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1ccc(N2CC3CNCC3C2)nc1
InChIInChI=1S/C12H14F3N3/c13-12(14,15)10-1-2-11(17-5-10)18-6-8-3-16-4-9(8)7-18/h1-2,5,8-9,16H,3-4,6-7H2
InChIKeyQCCZRLBHRHBGKZ-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.76
Rot. Bonds1

About 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 60917487) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID60917487
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1ccc(N2CC3CNCC3C2)nc1
InChIInChI=1S/C12H14F3N3/c13-12(14,15)10-1-2-11(17-5-10)18-6-8-3-16-4-9(8)7-18/h1-2,5,8-9,16H,3-4,6-7H2
InChIKeyQCCZRLBHRHBGKZ-UHFFFAOYSA-N
XLogP1.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 60917487) is 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FC(F)(F)c1ccc(N2CC3CNCC3C2)nc1.
What is the InChIKey of 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is QCCZRLBHRHBGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c13-12(14,15)10-1-2-11(17-5-10)18-6-8-3-16-4-9(8)7-18/h1-2,5,8-9,16H,3-4,6-7H2.
What are the key properties of 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 257.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 60917487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).