5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H16BrF3N2 — CID 115511950

IUPAC5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H16BrF3N2/c1-8-11-6-19-5-9(11)7-20(8)13-3-2-10(4-12(13)15)14(16,17)18/h2-4,8-9,11,19H,5-7H2,1H3
InChIKeyWFWLDUCZQWLFMW-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.51
Rot. Bonds1

About 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 115511950) has the molecular formula C14H16BrF3N2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID115511950
Molecular FormulaC14H16BrF3N2
Molecular Weight349.19 g/mol
Exact Mass348.04
IUPAC Name5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H16BrF3N2/c1-8-11-6-19-5-9(11)7-20(8)13-3-2-10(4-12(13)15)14(16,17)18/h2-4,8-9,11,19H,5-7H2,1H3
InChIKeyWFWLDUCZQWLFMW-UHFFFAOYSA-N
XLogP3.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894093
5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208856
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 66210209
5-(5-chloro-2-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471899
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzamide
CID 66210409
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzamide
CID 66209623
6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 155895975
4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)cinnoline
CID 66208672
5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106264888
1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine
CID 115511932
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
CID 66210022

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 115511950) is 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is WFWLDUCZQWLFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2/c1-8-11-6-19-5-9(11)7-20(8)13-3-2-10(4-12(13)15)14(16,17)18/h2-4,8-9,11,19H,5-7H2,1H3.
What are the key properties of 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 349.19 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-(trifluoromethyl)phenyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 115511950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).