2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

C21H20F3N — CID 164898794

IUPAC2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESFC(F)(F)c1ccc(C2=CC3CN(Cc4ccccc4)CC3C2)cc1
InChIInChI=1S/C21H20F3N/c22-21(23,24)20-8-6-16(7-9-20)17-10-18-13-25(14-19(18)11-17)12-15-4-2-1-3-5-15/h1-10,18-19H,11-14H2
InChIKeyCYXZUYDXAYLIPG-UHFFFAOYSA-N
MW343.39 g/mol
LogP5.24
Rot. Bonds3

About 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (PubChem CID 164898794) has the molecular formula C21H20F3N and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
PubChem CID164898794
Molecular FormulaC21H20F3N
Molecular Weight343.39 g/mol
Exact Mass343.15
IUPAC Name2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESFC(F)(F)c1ccc(C2=CC3CN(Cc4ccccc4)CC3C2)cc1
InChIInChI=1S/C21H20F3N/c22-21(23,24)20-8-6-16(7-9-20)17-10-18-13-25(14-19(18)11-17)12-15-4-2-1-3-5-15/h1-10,18-19H,11-14H2
InChIKeyCYXZUYDXAYLIPG-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 57116775
(3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 139593254
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 14403378
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
(1S,5R)-3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 44542682
3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 75046355
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171967453

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (CID 164898794) is 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is FC(F)(F)c1ccc(C2=CC3CN(Cc4ccccc4)CC3C2)cc1.
What is the InChIKey of 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is CYXZUYDXAYLIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N/c22-21(23,24)20-8-6-16(7-9-20)17-10-18-13-25(14-19(18)11-17)12-15-4-2-1-3-5-15/h1-10,18-19H,11-14H2.
What are the key properties of 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 343.39 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 164898794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).