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

C12H21F3N2 — CID 116535680

IUPAC5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(CCCC(F)(F)F)N1CC2CNCC2C1
InChIInChI=1S/C12H21F3N2/c1-9(3-2-4-12(13,14)15)17-7-10-5-16-6-11(10)8-17/h9-11,16H,2-8H2,1H3
InChIKeyNYCKZQGVDXYSLO-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.26
Rot. Bonds4

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

5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 116535680) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID116535680
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(CCCC(F)(F)F)N1CC2CNCC2C1
InChIInChI=1S/C12H21F3N2/c1-9(3-2-4-12(13,14)15)17-7-10-5-16-6-11(10)8-17/h9-11,16H,2-8H2,1H3
InChIKeyNYCKZQGVDXYSLO-UHFFFAOYSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 116535680) is 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(CCCC(F)(F)F)N1CC2CNCC2C1.
What is the InChIKey of 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NYCKZQGVDXYSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-9(3-2-4-12(13,14)15)17-7-10-5-16-6-11(10)8-17/h9-11,16H,2-8H2,1H3.
What are the key properties of 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 250.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6,6-trifluorohexan-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 116535680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).