4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione

C18H17F4NO2 — CID 170788280

IUPAC4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1C(=O)c3c(F)c(F)c(F)c(F)c3C1=O)C2
InChIInChI=1S/C18H17F4NO2/c1-17(2)7-4-5-18(17,3)8(6-7)23-15(24)9-10(16(23)25)12(20)14(22)13(21)11(9)19/h7-8H,4-6H2,1-3H3/t7-,8+,18-/m1/s1
InChIKeyQXQGMXSUZXAGCC-PUERIAAYSA-N
MW355.33 g/mol
LogP4.05
Rot. Bonds1

About 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione

4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione (PubChem CID 170788280) has the molecular formula C18H17F4NO2 and a molecular weight of 355.33 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
PubChem CID170788280
Molecular FormulaC18H17F4NO2
Molecular Weight355.33 g/mol
Exact Mass355.12
IUPAC Name4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1C(=O)c3c(F)c(F)c(F)c(F)c3C1=O)C2
InChIInChI=1S/C18H17F4NO2/c1-17(2)7-4-5-18(17,3)8(6-7)23-15(24)9-10(16(23)25)12(20)14(22)13(21)11(9)19/h7-8H,4-6H2,1-3H3/t7-,8+,18-/m1/s1
InChIKeyQXQGMXSUZXAGCC-PUERIAAYSA-N
XLogP4.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
CID 170788284
2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 140915298
(1R,7S,9S,12R)-4-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[7.4.0.02,6.07,12]tridecane-3,5-dione
CID 98164138
4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328362
4-methyl-4-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328387
(1R,7R,8S,11S)-4-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557113
(1S,7S,8R,11R)-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124827122
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537
(1R,7R,8S,9S,10R,11S)-9,10-dibromo-4-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98557427
4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 155027116
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
(1S,2R,3R,9R,10S,11R,12R,13S)-1-methyl-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
CID 119079463

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione (CID 170788280) is 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione is CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1C(=O)c3c(F)c(F)c(F)c(F)c3C1=O)C2.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione?
The InChIKey is QXQGMXSUZXAGCC-PUERIAAYSA-N. The full InChI is InChI=1S/C18H17F4NO2/c1-17(2)7-4-5-18(17,3)8(6-7)23-15(24)9-10(16(23)25)12(20)14(22)13(21)11(9)19/h7-8H,4-6H2,1-3H3/t7-,8+,18-/m1/s1.
What are the key properties of 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione?
4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione has a molecular weight of 355.33 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione is sourced from PubChem (CID 170788280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).