(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole

C16H20F3N — CID 154523475

IUPAC(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1C[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C16H20F3N/c1-20-9-12-3-2-4-14(15(12)10-20)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14-15H,2-4,9-10H2,1H3/t12-,14+,15-/m1/s1
InChIKeyLHPYYRPEQLPGRA-VHDGCEQUSA-N
MW283.34 g/mol
LogP4.15
Rot. Bonds1

About (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154523475) has the molecular formula C16H20F3N and a molecular weight of 283.34 g/mol. Its IUPAC name is (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154523475
Molecular FormulaC16H20F3N
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC Name(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1C[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C16H20F3N/c1-20-9-12-3-2-4-14(15(12)10-20)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14-15H,2-4,9-10H2,1H3/t12-,14+,15-/m1/s1
InChIKeyLHPYYRPEQLPGRA-VHDGCEQUSA-N
XLogP4.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154523475) is (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is CN1C[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is LHPYYRPEQLPGRA-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H20F3N/c1-20-9-12-3-2-4-14(15(12)10-20)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14-15H,2-4,9-10H2,1H3/t12-,14+,15-/m1/s1.
What are the key properties of (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 283.34 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154523475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).