1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene

C10H9F6N — CID 90084212

IUPAC1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene
SMILESCCN1CC=C=C(C(F)(F)F)C=C1C(F)(F)F
InChIInChI=1S/C10H9F6N/c1-2-17-5-3-4-7(9(11,12)13)6-8(17)10(14,15)16/h3,6H,2,5H2,1H3
InChIKeyIIXINEOSWCHRKO-UHFFFAOYSA-N
MW257.18 g/mol
LogP3.41
Rot. Bonds1

About 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene

1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene (PubChem CID 90084212) has the molecular formula C10H9F6N and a molecular weight of 257.18 g/mol. Its IUPAC name is 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene.

Molecular Properties

Compound Name1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene
PubChem CID90084212
Molecular FormulaC10H9F6N
Molecular Weight257.18 g/mol
Exact Mass257.06
IUPAC Name1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene
SMILESCCN1CC=C=C(C(F)(F)F)C=C1C(F)(F)F
InChIInChI=1S/C10H9F6N/c1-2-17-5-3-4-7(9(11,12)13)6-8(17)10(14,15)16/h3,6H,2,5H2,1H3
InChIKeyIIXINEOSWCHRKO-UHFFFAOYSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene?
The IUPAC name of 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene (CID 90084212) is 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene.
What is the SMILES notation for 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene?
The canonical SMILES for 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene is CCN1CC=C=C(C(F)(F)F)C=C1C(F)(F)F.
What is the InChIKey of 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene?
The InChIKey is IIXINEOSWCHRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6N/c1-2-17-5-3-4-7(9(11,12)13)6-8(17)10(14,15)16/h3,6H,2,5H2,1H3.
What are the key properties of 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene?
1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene has a molecular weight of 257.18 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene is sourced from PubChem (CID 90084212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).