(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

C15H18BrFN2O — CID 66210060

IUPAC(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2O/c1-2-14-12-7-18-6-9(12)8-19(14)15(20)11-5-10(17)3-4-13(11)16/h3-5,9,12,14,18H,2,6-8H2,1H3
InChIKeyKKXTUSOQCNRROS-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.66
Rot. Bonds2

About (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 66210060) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID66210060
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC Name(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2O/c1-2-14-12-7-18-6-9(12)8-19(14)15(20)11-5-10(17)3-4-13(11)16/h3-5,9,12,14,18H,2,6-8H2,1H3
InChIKeyKKXTUSOQCNRROS-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone with MolForge

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Related Compounds

(3-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66209489
(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66209682
(2-chloro-5-hydroxyphenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 106502652
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 77114648
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104671599
(4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210250
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone
CID 66209686
(3-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210254
1-benzofuran-3-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66207735
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-pyridazin-4-ylmethanone
CID 104671600
2-(3-bromophenyl)-1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66210056
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxy-4-pyridinyl)methanone
CID 105064142

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 66210060) is (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CCC1C2CNCC2CN1C(=O)c1cc(F)ccc1Br.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is KKXTUSOQCNRROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c1-2-14-12-7-18-6-9(12)8-19(14)15(20)11-5-10(17)3-4-13(11)16/h3-5,9,12,14,18H,2,6-8H2,1H3.
What are the key properties of (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
(2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 341.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 66210060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).