5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole

C12H12F3NS — CID 176438265

IUPAC5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole
SMILESC1CC(=NC1CSC(F)(F)F)C2=CC=CC=C2
InChIInChI=1S/C12H12F3NS/c13-12(14,15)17-8-10-6-7-11(16-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyMUGVBLODGMDNFK-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.60
Rot. Bonds3

About 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole

5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole (PubChem CID 176438265) has the molecular formula C12H12F3NS and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole
PubChem CID176438265
Molecular FormulaC12H12F3NS
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole
SMILESC1CC(=NC1CSC(F)(F)F)C2=CC=CC=C2
InChIInChI=1S/C12H12F3NS/c13-12(14,15)17-8-10-6-7-11(16-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyMUGVBLODGMDNFK-UHFFFAOYSA-N
XLogP3.60
TPSA37.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity282

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Thiazole, 4,5-dihydro-2-(4-fluorophenyl)-
CID 3024538
5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58335726
3-Thiazoline, 2-ethyl-4-phenyl-
CID 3050568
3-Thiazoline, 2-ethyl-2-methyl-4-phenyl-
CID 13738288
5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole
CID 102142893
(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole
CID 135081127
2-[2-(4-Fluorophenyl)ethyl]-4,5-dihydro-1,3-thiazole
CID 101184938
2-(2-fluoropropan-2-yl)-5-phenyl-3,4-dihydro-2H-pyrrole
CID 162408005
5-phenyl-2-[2-(trifluoromethylsulfanyl)propan-2-yl]-3,4-dihydro-2H-pyrrole
CID 162409047
4-Benzyl-2-methyl-4,5-dihydro-1,3-thiazole
CID 21607166
2-Benzyl-4-methyl-4,5-dihydro-1,3-thiazole
CID 67489011
2,5,5-Trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole
CID 11087417

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole (CID 176438265) is 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole is C1CC(=NC1CSC(F)(F)F)C2=CC=CC=C2.
What is the InChIKey of 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is MUGVBLODGMDNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c13-12(14,15)17-8-10-6-7-11(16-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole?
5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 259.29 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(trifluoromethylsulfanylmethyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 176438265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).