(3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C15H18F3N — CID 15818092

IUPAC(3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C1
InChIInChI=1S/C15H18F3N/c1-19-8-11-5-6-13(14(11)9-19)10-3-2-4-12(7-10)15(16,17)18/h2-4,7,11,13-14H,5-6,8-9H2,1H3/t11-,13+,14+/m0/s1
InChIKeyCFYFSIVXKZDLEE-IACUBPJLSA-N
MW269.31 g/mol
LogP3.76
Rot. Bonds1

About (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 15818092) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID15818092
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name(3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C1
InChIInChI=1S/C15H18F3N/c1-19-8-11-5-6-13(14(11)9-19)10-3-2-4-12(7-10)15(16,17)18/h2-4,7,11,13-14H,5-6,8-9H2,1H3/t11-,13+,14+/m0/s1
InChIKeyCFYFSIVXKZDLEE-IACUBPJLSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 15818092) is (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CN1C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C1.
What is the InChIKey of (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is CFYFSIVXKZDLEE-IACUBPJLSA-N. The full InChI is InChI=1S/C15H18F3N/c1-19-8-11-5-6-13(14(11)9-19)10-3-2-4-12(7-10)15(16,17)18/h2-4,7,11,13-14H,5-6,8-9H2,1H3/t11-,13+,14+/m0/s1.
What are the key properties of (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 269.31 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 15818092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).