ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H27F3N2O2 — CID 156792559

IUPACethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC.O=C1C2CCCCC2C(=O)N1CC1CCNCC1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2.C2H6/c16-15(17,18)12-7-19-6-5-9(12)8-20-13(21)10-3-1-2-4-11(10)14(20)22;1-2/h9-12,19H,1-8H2;1-2H3
InChIKeyINAQDEVGCXGUEU-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.98
Rot. Bonds2

About ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 156792559) has the molecular formula C17H27F3N2O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID156792559
Molecular FormulaC17H27F3N2O2
Molecular Weight348.41 g/mol
Exact Mass348.20
IUPAC Nameethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC.O=C1C2CCCCC2C(=O)N1CC1CCNCC1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2.C2H6/c16-15(17,18)12-7-19-6-5-9(12)8-20-13(21)10-3-1-2-4-11(10)14(20)22;1-2/h9-12,19H,1-8H2;1-2H3
InChIKeyINAQDEVGCXGUEU-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 156792559) is ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC.O=C1C2CCCCC2C(=O)N1CC1CCNCC1C(F)(F)F.
What is the InChIKey of ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is INAQDEVGCXGUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2.C2H6/c16-15(17,18)12-7-19-6-5-9(12)8-20-13(21)10-3-1-2-4-11(10)14(20)22;1-2/h9-12,19H,1-8H2;1-2H3.
What are the key properties of ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 348.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 156792559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).