6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

C16H15F5N2O — CID 139360231

IUPAC6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(CN3CC4C(C3)C4(F)F)cc2C(F)(F)F)C1=O
InChIInChI=1S/C16H15F5N2O/c1-22-5-10-9(14(22)24)2-8(3-11(10)16(19,20)21)4-23-6-12-13(7-23)15(12,17)18/h2-3,12-13H,4-7H2,1H3
InChIKeySGSZDYKVRAASKS-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.99
Rot. Bonds2

About 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360231) has the molecular formula C16H15F5N2O and a molecular weight of 346.30 g/mol. Its IUPAC name is 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360231
Molecular FormulaC16H15F5N2O
Molecular Weight346.30 g/mol
Exact Mass346.11
IUPAC Name6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1Cc2c(cc(CN3CC4C(C3)C4(F)F)cc2C(F)(F)F)C1=O
InChIInChI=1S/C16H15F5N2O/c1-22-5-10-9(14(22)24)2-8(3-11(10)16(19,20)21)4-23-6-12-13(7-23)15(12,17)18/h2-3,12-13H,4-7H2,1H3
InChIKeySGSZDYKVRAASKS-UHFFFAOYSA-N
XLogP2.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360441
6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378939
6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618
6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379126
6-(4-hydroxy-2-methylpyrrolidine-1-carbonyl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360185
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724
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
6-(2,5-dihydrofuran-3-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360542
6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 162574111
6-(3,6-dihydro-2H-pyran-5-yl)-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360656
6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175947754

Frequently Asked Questions

What is the IUPAC name of 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360231) is 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is CN1Cc2c(cc(CN3CC4C(C3)C4(F)F)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is SGSZDYKVRAASKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N2O/c1-22-5-10-9(14(22)24)2-8(3-11(10)16(19,20)21)4-23-6-12-13(7-23)15(12,17)18/h2-3,12-13H,4-7H2,1H3.
What are the key properties of 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 346.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).