tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate

C22H19F3N2O5 — CID 171823464

IUPACtert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C1COc2cc(C(F)(F)F)ccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19F3N2O5/c1-21(2,3)32-20(30)26(27-18(28)13-6-4-5-7-14(13)19(27)29)16-11-31-17-10-12(22(23,24)25)8-9-15(16)17/h4-10,16H,11H2,1-3H3
InChIKeyYKPVRUCXMYTRPH-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate

tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate (PubChem CID 171823464) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
PubChem CID171823464
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Nametert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C1COc2cc(C(F)(F)F)ccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19F3N2O5/c1-21(2,3)32-20(30)26(27-18(28)13-6-4-5-7-14(13)19(27)29)16-11-31-17-10-12(22(23,24)25)8-9-15(16)17/h4-10,16H,11H2,1-3H3
InChIKeyYKPVRUCXMYTRPH-UHFFFAOYSA-N
XLogP4.59
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11793055
(3S,4S)-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-ol
CID 177205428
2-[(3S,4S)-4-[3-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione
CID 134844839
methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate
CID 171487774
tert-butyl N-[(3S)-6-dimethylphosphoryl-2,3-dihydro-1-benzofuran-3-yl]-N-methylcarbamate
CID 171487776
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 67089425
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165
1-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazol-4-amine
CID 170760040
tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
CID 139211221
(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one
CID 177204866
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The IUPAC name of tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate (CID 171823464) is tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate is CC(C)(C)OC(=O)N(C1COc2cc(C(F)(F)F)ccc21)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The InChIKey is YKPVRUCXMYTRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c1-21(2,3)32-20(30)26(27-18(28)13-6-4-5-7-14(13)19(27)29)16-11-31-17-10-12(22(23,24)25)8-9-15(16)17/h4-10,16H,11H2,1-3H3.
What are the key properties of tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate has a molecular weight of 448.40 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate is sourced from PubChem (CID 171823464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).