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

C12H21F3N2 — CID 113326647

IUPAC4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCCC(F)(F)F
InChIInChI=1S/C12H21F3N2/c1-2-11-10-7-16-6-9(10)8-17(11)5-3-4-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyGACUMQIYOSPFPK-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.26
Rot. Bonds4

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

4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 113326647) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID113326647
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCCC(F)(F)F
InChIInChI=1S/C12H21F3N2/c1-2-11-10-7-16-6-9(10)8-17(11)5-3-4-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyGACUMQIYOSPFPK-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 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 113326647) is 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1CCCC(F)(F)F.
What is the InChIKey of 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GACUMQIYOSPFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-2-11-10-7-16-6-9(10)8-17(11)5-3-4-12(13,14)15/h9-11,16H,2-8H2,1H3.
What are the key properties of 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(4,4,4-trifluorobutyl)-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 4-ethyl-5-(4,4,4-trifluorobutyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 113326647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).