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

C16H20F3N — CID 67620004

IUPAC(7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CC2C(c3cccc(C(F)(F)F)c3)CCC[C@@H]2C1
InChIInChI=1S/C16H20F3N/c1-20-9-12-5-3-7-14(15(12)10-20)11-4-2-6-13(8-11)16(17,18)19/h2,4,6,8,12,14-15H,3,5,7,9-10H2,1H3/t12-,14?,15?/m1/s1
InChIKeySZQMXNSWUDGIFM-LRVUVFPRSA-N
MW283.34 g/mol
LogP4.15
Rot. Bonds1

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

(7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 67620004) has the molecular formula C16H20F3N and a molecular weight of 283.34 g/mol. Its IUPAC name is (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID67620004
Molecular FormulaC16H20F3N
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC Name(7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CC2C(c3cccc(C(F)(F)F)c3)CCC[C@@H]2C1
InChIInChI=1S/C16H20F3N/c1-20-9-12-5-3-7-14(15(12)10-20)11-4-2-6-13(8-11)16(17,18)19/h2,4,6,8,12,14-15H,3,5,7,9-10H2,1H3/t12-,14?,15?/m1/s1
InChIKeySZQMXNSWUDGIFM-LRVUVFPRSA-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

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

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Related Compounds

(4S,7aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67739877
(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154523475
4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 77324450
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 18722940
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
CID 63510947
2-methyl-4-(4-methylsulfanylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 22417022
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
N-[[2-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]propan-2-amine
CID 81033561
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 90179148

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 67620004) is (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is CN1CC2C(c3cccc(C(F)(F)F)c3)CCC[C@@H]2C1.
What is the InChIKey of (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is SZQMXNSWUDGIFM-LRVUVFPRSA-N. The full InChI is InChI=1S/C16H20F3N/c1-20-9-12-5-3-7-14(15(12)10-20)11-4-2-6-13(8-11)16(17,18)19/h2,4,6,8,12,14-15H,3,5,7,9-10H2,1H3/t12-,14?,15?/m1/s1.
What are the key properties of (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(7aS)-2-methyl-4-[3-(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 (7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 67620004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).