3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene

C14H12F3N3 — CID 90267967

IUPAC3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene
SMILESCCN1C2C3=C4C1C4N(c1ccc(C(F)(F)F)cn1)C32
InChIInChI=1S/C14H12F3N3/c1-2-19-10-8-9-11(19)13(9)20(12(8)10)7-4-3-6(5-18-7)14(15,16)17/h3-5,10-13H,2H2,1H3
InChIKeyJQKPWXZCFZBZLN-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.05
Rot. Bonds2

About 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene

3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene (PubChem CID 90267967) has the molecular formula C14H12F3N3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene.

Molecular Properties

Compound Name3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene
PubChem CID90267967
Molecular FormulaC14H12F3N3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene
SMILESCCN1C2C3=C4C1C4N(c1ccc(C(F)(F)F)cn1)C32
InChIInChI=1S/C14H12F3N3/c1-2-19-10-8-9-11(19)13(9)20(12(8)10)7-4-3-6(5-18-7)14(15,16)17/h3-5,10-13H,2H2,1H3
InChIKeyJQKPWXZCFZBZLN-UHFFFAOYSA-N
XLogP2.05
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane;hydrochloride
CID 67234325
2-(triazol-2-yl)-5-(trifluoromethyl)pyridine
CID 102162192
(3S,5R)-3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 67046038
5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
CID 63561648
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
2-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)pyridine
CID 134947582
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-amine;dihydrochloride
CID 91623900
2-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 66020937
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene?
The IUPAC name of 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene (CID 90267967) is 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene.
What is the SMILES notation for 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene?
The canonical SMILES for 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene is CCN1C2C3=C4C1C4N(c1ccc(C(F)(F)F)cn1)C32.
What is the InChIKey of 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene?
The InChIKey is JQKPWXZCFZBZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3/c1-2-19-10-8-9-11(19)13(9)20(12(8)10)7-4-3-6(5-18-7)14(15,16)17/h3-5,10-13H,2H2,1H3.
What are the key properties of 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene?
3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene has a molecular weight of 279.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[5-(trifluoromethyl)-2-pyridinyl]-3,7-diazatetracyclo[3.3.0.02,8.04,6]oct-1(5)-ene is sourced from PubChem (CID 90267967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).