4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one

C11H17F3N2O — CID 66211691

IUPAC4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one
SMILESCC1C2CNCC2CN1C(=O)CCC(F)(F)F
InChIInChI=1S/C11H17F3N2O/c1-7-9-5-15-4-8(9)6-16(7)10(17)2-3-11(12,13)14/h7-9,15H,2-6H2,1H3
InChIKeyAHGIGOLMCLCCGS-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.40
Rot. Bonds2

About 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one

4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one (PubChem CID 66211691) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one
PubChem CID66211691
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one
SMILESCC1C2CNCC2CN1C(=O)CCC(F)(F)F
InChIInChI=1S/C11H17F3N2O/c1-7-9-5-15-4-8(9)6-16(7)10(17)2-3-11(12,13)14/h7-9,15H,2-6H2,1H3
InChIKeyAHGIGOLMCLCCGS-UHFFFAOYSA-N
XLogP1.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one (CID 66211691) is 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one is CC1C2CNCC2CN1C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one?
The InChIKey is AHGIGOLMCLCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-7-9-5-15-4-8(9)6-16(7)10(17)2-3-11(12,13)14/h7-9,15H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one?
4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one has a molecular weight of 250.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-1-one is sourced from PubChem (CID 66211691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).