6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

C15H14F3NO2 — CID 139360656

IUPAC6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(C3=CCCOC3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C15H14F3NO2/c1-19-7-12-11(14(19)20)5-10(6-13(12)15(16,17)18)9-3-2-4-21-8-9/h3,5-6H,2,4,7-8H2,1H3
InChIKeyOPZQTTVJUAXRAX-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.09
Rot. Bonds1

About 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360656) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360656
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(C3=CCCOC3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C15H14F3NO2/c1-19-7-12-11(14(19)20)5-10(6-13(12)15(16,17)18)9-3-2-4-21-8-9/h3,5-6H,2,4,7-8H2,1H3
InChIKeyOPZQTTVJUAXRAX-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2,5-dihydrofuran-3-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360542
6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360231
6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360185
6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360441
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360274
6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one
CID 155909232
2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one
CID 166409301
6-tert-butyl-2,3,3-trimethyl-4-(trifluoromethyl)isoindol-1-one
CID 166507256
2-[3-[3-[5-formyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
CID 174254645
5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-(trifluoromethyl)pyridine-2-carbaldehyde
CID 171753589
6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378939

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360656) is 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is CN1Cc2c(cc(C3=CCCOC3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is OPZQTTVJUAXRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c1-19-7-12-11(14(19)20)5-10(6-13(12)15(16,17)18)9-3-2-4-21-8-9/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 297.28 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).