2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H25F3N2 — CID 121185728

IUPAC2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)CCN1CC2CN(CC(F)(F)F)CC2C1
InChIInChI=1S/C14H25F3N2/c1-13(2,3)4-5-18-6-11-8-19(9-12(11)7-18)10-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyNQEWCZGZQSUCRP-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.85
Rot. Bonds3

About 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 121185728) has the molecular formula C14H25F3N2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID121185728
Molecular FormulaC14H25F3N2
Molecular Weight278.36 g/mol
Exact Mass278.20
IUPAC Name2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)CCN1CC2CN(CC(F)(F)F)CC2C1
InChIInChI=1S/C14H25F3N2/c1-13(2,3)4-5-18-6-11-8-19(9-12(11)7-18)10-14(15,16)17/h11-12H,4-10H2,1-3H3
InChIKeyNQEWCZGZQSUCRP-UHFFFAOYSA-N
XLogP2.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 121185728) is 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)CCN1CC2CN(CC(F)(F)F)CC2C1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NQEWCZGZQSUCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2/c1-13(2,3)4-5-18-6-11-8-19(9-12(11)7-18)10-14(15,16)17/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 278.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 121185728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).