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

C14H16BrFN2O — CID 43595392

IUPAC(4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN2O/c1-8-4-9-6-17-7-13(9)18(8)14(19)11-3-2-10(15)5-12(11)16/h2-3,5,8-9,13,17H,4,6-7H2,1H3
InChIKeyYWLZHBWEQVRLGW-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.41
Rot. Bonds1

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

(4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (PubChem CID 43595392) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
PubChem CID43595392
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name(4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H16BrFN2O/c1-8-4-9-6-17-7-13(9)18(8)14(19)11-3-2-10(15)5-12(11)16/h2-3,5,8-9,13,17H,4,6-7H2,1H3
InChIKeyYWLZHBWEQVRLGW-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (CID 43595392) is (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is CC1CC2CNCC2N1C(=O)c1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The InChIKey is YWLZHBWEQVRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c1-8-4-9-6-17-7-13(9)18(8)14(19)11-3-2-10(15)5-12(11)16/h2-3,5,8-9,13,17H,4,6-7H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
(4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone has a molecular weight of 327.20 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is sourced from PubChem (CID 43595392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).