1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole

C20H18F3N — CID 16658265

IUPAC1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole
SMILESCc1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N/c1-14-18(17-11-7-4-8-12-17)15(2)24(19(14)20(21,22)23)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyHQHNCZAGJWSTCG-UHFFFAOYSA-N
MW329.37 g/mol
LogP5.84
Rot. Bonds3

About 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole

1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole (PubChem CID 16658265) has the molecular formula C20H18F3N and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole
PubChem CID16658265
Molecular FormulaC20H18F3N
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole
SMILESCc1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N/c1-14-18(17-11-7-4-8-12-17)15(2)24(19(14)20(21,22)23)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyHQHNCZAGJWSTCG-UHFFFAOYSA-N
XLogP5.84
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,7-Diphenyl-2,3-dihydro-1H-pyrrolizine
CID 155766
N-Butylcarbazole
CID 73872
5,7-diphenyl-2,3-dihydro-1H-pyrrolizine
CID 11032604
Anibamine chloride
CID 54753646
1-Butyl-2,4,6-triphenylpyridin-1-ium; tetrafluoroboranuide
CID 12377997
6-[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium chloride
CID 62707283
6,8-bis[(E)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium chloride
CID 62707287
8-[(E)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium chloride
CID 70692902
6-[(E)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium chloride
CID 70694941
2-Methyl-4-pyrrolidin-1-yl-6-[(E)-2-(3-trifluoromethyl-phenyl)-vinyl]-pyridine
CID 9840567
2,5,6-Trimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole
CID 10710333
3-Methyl-11-(4-methyl-piperazin-1-yl)-5H-benzo[e]pyrrolo[1,2-a]azepine
CID 11392229

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole?
The IUPAC name of 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole (CID 16658265) is 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole.
What is the SMILES notation for 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole?
The canonical SMILES for 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole is Cc1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole?
The InChIKey is HQHNCZAGJWSTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N/c1-14-18(17-11-7-4-8-12-17)15(2)24(19(14)20(21,22)23)13-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3.
What are the key properties of 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole?
1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole has a molecular weight of 329.37 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dimethyl-3-phenyl-5-(trifluoromethyl)pyrrole is sourced from PubChem (CID 16658265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).