(3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

C15H18F3N — CID 162547028

IUPAC(3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESFC(F)(F)c1ccc([C@@H]2CCC[C@@H]3CNC[C@H]32)cc1
InChIInChI=1S/C15H18F3N/c16-15(17,18)12-6-4-10(5-7-12)13-3-1-2-11-8-19-9-14(11)13/h4-7,11,13-14,19H,1-3,8-9H2/t11-,13+,14-/m1/s1
InChIKeyXTCVHOVGDPTIOC-KWCYVHTRSA-N
MW269.31 g/mol
LogP3.81
Rot. Bonds1

About (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

(3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 162547028) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID162547028
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name(3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESFC(F)(F)c1ccc([C@@H]2CCC[C@@H]3CNC[C@H]32)cc1
InChIInChI=1S/C15H18F3N/c16-15(17,18)12-6-4-10(5-7-12)13-3-1-2-11-8-19-9-14(11)13/h4-7,11,13-14,19H,1-3,8-9H2/t11-,13+,14-/m1/s1
InChIKeyXTCVHOVGDPTIOC-KWCYVHTRSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 162547028) is (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is FC(F)(F)c1ccc([C@@H]2CCC[C@@H]3CNC[C@H]32)cc1.
What is the InChIKey of (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is XTCVHOVGDPTIOC-KWCYVHTRSA-N. The full InChI is InChI=1S/C15H18F3N/c16-15(17,18)12-6-4-10(5-7-12)13-3-1-2-11-8-19-9-14(11)13/h4-7,11,13-14,19H,1-3,8-9H2/t11-,13+,14-/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
(3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 269.31 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 162547028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).