8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C18H17F3N4 — CID 123200120

IUPAC8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESFC(F)(F)c1ccc(CCn2c3c(c4ccncc42)CNCC3)cn1
InChIInChI=1S/C18H17F3N4/c19-18(20,21)17-2-1-12(9-24-17)5-8-25-15-4-7-22-10-14(15)13-3-6-23-11-16(13)25/h1-3,6,9,11,22H,4-5,7-8,10H2
InChIKeyMEHOYIHBNMAGFE-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.34
Rot. Bonds3

About 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 123200120) has the molecular formula C18H17F3N4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

Molecular Properties

Compound Name8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
PubChem CID123200120
Molecular FormulaC18H17F3N4
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESFC(F)(F)c1ccc(CCn2c3c(c4ccncc42)CNCC3)cn1
InChIInChI=1S/C18H17F3N4/c19-18(20,21)17-2-1-12(9-24-17)5-8-25-15-4-7-22-10-14(15)13-3-6-23-11-16(13)25/h1-3,6,9,11,22H,4-5,7-8,10H2
InChIKeyMEHOYIHBNMAGFE-UHFFFAOYSA-N
XLogP3.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The IUPAC name of 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 123200120) is 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.
What is the SMILES notation for 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The canonical SMILES for 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is FC(F)(F)c1ccc(CCn2c3c(c4ccncc42)CNCC3)cn1.
What is the InChIKey of 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The InChIKey is MEHOYIHBNMAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4/c19-18(20,21)17-2-1-12(9-24-17)5-8-25-15-4-7-22-10-14(15)13-3-6-23-11-16(13)25/h1-3,6,9,11,22H,4-5,7-8,10H2.
What are the key properties of 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 346.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 123200120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).