(3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C8H13F3N2 — CID 170450442

IUPAC(3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C8H13F3N2/c1-12-2-6-4-13(8(9,10)11)5-7(6)3-12/h6-7H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeyVVQQASIWKYNSTQ-PKPIPKONSA-N
MW194.20 g/mol
LogP1.00
Rot. Bonds

About (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 170450442) has the molecular formula C8H13F3N2 and a molecular weight of 194.20 g/mol. Its IUPAC name is (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID170450442
Molecular FormulaC8H13F3N2
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC Name(3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C8H13F3N2/c1-12-2-6-4-13(8(9,10)11)5-7(6)3-12/h6-7H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeyVVQQASIWKYNSTQ-PKPIPKONSA-N
XLogP1.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 170450442) is (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(C(F)(F)F)C[C@@H]2C1.
What is the InChIKey of (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is VVQQASIWKYNSTQ-PKPIPKONSA-N. The full InChI is InChI=1S/C8H13F3N2/c1-12-2-6-4-13(8(9,10)11)5-7(6)3-12/h6-7H,2-5H2,1H3/t6-,7?/m0/s1.
What are the key properties of (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 194.20 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-methyl-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170450442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).