6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene

C10H10F3N — CID 143345033

IUPAC6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
SMILESCCC1=CN=C(CC(F)(F)F)C=C=C1
InChIInChI=1S/C10H10F3N/c1-2-8-4-3-5-9(14-7-8)6-10(11,12)13/h4-5,7H,2,6H2,1H3
InChIKeyLETDOQCPJREJNT-UHFFFAOYSA-N
MW201.19 g/mol
LogP3.40
Rot. Bonds2

About 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene

6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 143345033) has the molecular formula C10H10F3N and a molecular weight of 201.19 g/mol. Its IUPAC name is 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID143345033
Molecular FormulaC10H10F3N
Molecular Weight201.19 g/mol
Exact Mass201.08
IUPAC Name6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
SMILESCCC1=CN=C(CC(F)(F)F)C=C=C1
InChIInChI=1S/C10H10F3N/c1-2-8-4-3-5-9(14-7-8)6-10(11,12)13/h4-5,7H,2,6H2,1H3
InChIKeyLETDOQCPJREJNT-UHFFFAOYSA-N
XLogP3.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene (CID 143345033) is 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene is CCC1=CN=C(CC(F)(F)F)C=C=C1.
What is the InChIKey of 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is LETDOQCPJREJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N/c1-2-8-4-3-5-9(14-7-8)6-10(11,12)13/h4-5,7H,2,6H2,1H3.
What are the key properties of 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene?
6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 201.19 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 143345033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).