1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone

C20H18F3NO — CID 126648362

IUPAC1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone
SMILESCC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c2c(c1)C1CCC2CC1
InChIInChI=1S/C20H18F3NO/c1-11(25)15-8-16-12-2-4-13(5-3-12)19(16)17(9-15)14-6-7-18(24-10-14)20(21,22)23/h6-10,12-13H,2-5H2,1H3
InChIKeyUECDULPZMANAPT-UHFFFAOYSA-N
MW345.36 g/mol
LogP5.72
Rot. Bonds2

About 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone

1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone (PubChem CID 126648362) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone.

Molecular Properties

Compound Name1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone
PubChem CID126648362
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone
SMILESCC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c2c(c1)C1CCC2CC1
InChIInChI=1S/C20H18F3NO/c1-11(25)15-8-16-12-2-4-13(5-3-12)19(16)17(9-15)14-6-7-18(24-10-14)20(21,22)23/h6-10,12-13H,2-5H2,1H3
InChIKeyUECDULPZMANAPT-UHFFFAOYSA-N
XLogP5.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone?
The IUPAC name of 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone (CID 126648362) is 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone.
What is the SMILES notation for 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone?
The canonical SMILES for 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone is CC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)c2c(c1)C1CCC2CC1.
What is the InChIKey of 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone?
The InChIKey is UECDULPZMANAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-11(25)15-8-16-12-2-4-13(5-3-12)19(16)17(9-15)14-6-7-18(24-10-14)20(21,22)23/h6-10,12-13H,2-5H2,1H3.
What are the key properties of 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone?
1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone has a molecular weight of 345.36 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone is sourced from PubChem (CID 126648362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).