7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane

C37H32F8N2O4 — CID 160871491

IUPAC7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane
SMILESC.C=Cc1cc(F)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.CCc1cc(F)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C18H15F4NO2.C18H13F4NO2.CH4/c2*1-2-12-7-14(19)8-13-10-23(17(24)16(12)13)9-11-3-5-15(6-4-11)25-18(20,21)22;/h3-8H,2,9-10H2,1H3;2-8H,1,9-10H2;1H4
InChIKeySLUWGMNSWICSHT-UHFFFAOYSA-N
MW720.66 g/mol
LogP9.60
Rot. Bonds8

About 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane

7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane (PubChem CID 160871491) has the molecular formula C37H32F8N2O4 and a molecular weight of 720.66 g/mol. Its IUPAC name is 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane.

Molecular Properties

Compound Name7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane
PubChem CID160871491
Molecular FormulaC37H32F8N2O4
Molecular Weight720.66 g/mol
Exact Mass720.22
IUPAC Name7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane
SMILESC.C=Cc1cc(F)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.CCc1cc(F)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C18H15F4NO2.C18H13F4NO2.CH4/c2*1-2-12-7-14(19)8-13-10-23(17(24)16(12)13)9-11-3-5-15(6-4-11)25-18(20,21)22;/h3-8H,2,9-10H2,1H3;2-8H,1,9-10H2;1H4
InChIKeySLUWGMNSWICSHT-UHFFFAOYSA-N
XLogP9.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.66
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane?
The IUPAC name of 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane (CID 160871491) is 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane.
What is the SMILES notation for 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane?
The canonical SMILES for 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane is C.C=Cc1cc(F)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.CCc1cc(F)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane?
The InChIKey is SLUWGMNSWICSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO2.C18H13F4NO2.CH4/c2*1-2-12-7-14(19)8-13-10-23(17(24)16(12)13)9-11-3-5-15(6-4-11)25-18(20,21)22;/h3-8H,2,9-10H2,1H3;2-8H,1,9-10H2;1H4.
What are the key properties of 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane?
7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane has a molecular weight of 720.66 g/mol, XLogP of 9.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;7-ethyl-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;methane is sourced from PubChem (CID 160871491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).