5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

C13H22F3N — CID 170588923

IUPAC5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCC(C)C1(C)CC2CN(CC(F)(F)F)CC2C1
InChIInChI=1S/C13H22F3N/c1-9(2)12(3)4-10-6-17(7-11(10)5-12)8-13(14,15)16/h9-11H,4-8H2,1-3H3
InChIKeyVIEOPXSWPCQBOT-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.55
Rot. Bonds2

About 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 170588923) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID170588923
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC Name5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCC(C)C1(C)CC2CN(CC(F)(F)F)CC2C1
InChIInChI=1S/C13H22F3N/c1-9(2)12(3)4-10-6-17(7-11(10)5-12)8-13(14,15)16/h9-11H,4-8H2,1-3H3
InChIKeyVIEOPXSWPCQBOT-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 58944866
CID 58944866
5,5-Difluoro-2,4-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 58944878
5-Fluoro-3a,5-dimethyl-1,2,3,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 123812358
2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 127448106
4,4-Difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 130611944
4,4-Difluoro-2-propan-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 130612774
2-Ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 131201154
(3aR,6aS)-4,4-difluoro-2-propan-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 132266648
(3aS,6aR)-5,5-difluoro-2-propan-2-yl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 132266652
(3aR,6aS)-5-methyl-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 135190990
(3aS,6aR)-2-tert-butyl-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 140929495
2-Ethyl-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 143016501

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 170588923) is 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is CC(C)C1(C)CC2CN(CC(F)(F)F)CC2C1.
What is the InChIKey of 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is VIEOPXSWPCQBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-9(2)12(3)4-10-6-17(7-11(10)5-12)8-13(14,15)16/h9-11H,4-8H2,1-3H3.
What are the key properties of 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 249.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 170588923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).