4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C20H22F4N2O — CID 76653450

IUPAC4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1Cc1ccc(F)cc1C(F)(F)F)C1CCC2(C)C1(C)C
InChIInChI=1S/C20H22F4N2O/c1-18(2)13-7-8-19(18,3)16-15(13)17(27)26(25(16)4)10-11-5-6-12(21)9-14(11)20(22,23)24/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyDDNQJDKCTVMIJF-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.57
Rot. Bonds2

About 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 76653450) has the molecular formula C20H22F4N2O and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID76653450
Molecular FormulaC20H22F4N2O
Molecular Weight382.40 g/mol
Exact Mass382.17
IUPAC Name4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1Cc1ccc(F)cc1C(F)(F)F)C1CCC2(C)C1(C)C
InChIInChI=1S/C20H22F4N2O/c1-18(2)13-7-8-19(18,3)16-15(13)17(27)26(25(16)4)10-11-5-6-12(21)9-14(11)20(22,23)24/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyDDNQJDKCTVMIJF-UHFFFAOYSA-N
XLogP4.57
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 76653450) is 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is Cn1c2c(c(=O)n1Cc1ccc(F)cc1C(F)(F)F)C1CCC2(C)C1(C)C.
What is the InChIKey of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is DDNQJDKCTVMIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O/c1-18(2)13-7-8-19(18,3)16-15(13)17(27)26(25(16)4)10-11-5-6-12(21)9-14(11)20(22,23)24/h5-6,9,13H,7-8,10H2,1-4H3.
What are the key properties of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 382.40 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 76653450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).