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

C12H13BrF3N3 — CID 106796587

IUPAC5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1cc(Br)cnc1N1CC2CNCC2C1
InChIInChI=1S/C12H13BrF3N3/c13-9-1-10(12(14,15)16)11(18-4-9)19-5-7-2-17-3-8(7)6-19/h1,4,7-8,17H,2-3,5-6H2
InChIKeySMQQDOPMPFNQEB-UHFFFAOYSA-N
MW336.16 g/mol
LogP2.52
Rot. Bonds1

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

5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 106796587) has the molecular formula C12H13BrF3N3 and a molecular weight of 336.16 g/mol. Its IUPAC name is 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID106796587
Molecular FormulaC12H13BrF3N3
Molecular Weight336.16 g/mol
Exact Mass335.02
IUPAC Name5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1cc(Br)cnc1N1CC2CNCC2C1
InChIInChI=1S/C12H13BrF3N3/c13-9-1-10(12(14,15)16)11(18-4-9)19-5-7-2-17-3-8(7)6-19/h1,4,7-8,17H,2-3,5-6H2
InChIKeySMQQDOPMPFNQEB-UHFFFAOYSA-N
XLogP2.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-bromo-2-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106797048
(3aR,6aS)-5-[3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042570
5-bromo-2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106796935
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-ethylpiperidin-4-amine
CID 106796608
4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide
CID 106795885
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-ethylpiperazine
CID 106796881
1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine
CID 106796530
8-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 106795827
N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 171326608
[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165432807
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
9-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 106795828

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 106796587) is 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FC(F)(F)c1cc(Br)cnc1N1CC2CNCC2C1.
What is the InChIKey of 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is SMQQDOPMPFNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3/c13-9-1-10(12(14,15)16)11(18-4-9)19-5-7-2-17-3-8(7)6-19/h1,4,7-8,17H,2-3,5-6H2.
What are the key properties of 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 336.16 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 106796587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).