2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole

C14H15F3N2 — CID 174002942

IUPAC2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole
SMILESCCC1=CC/C=C(/C2=NCC(C(F)(F)F)=N2)CC=C1
InChIInChI=1S/C14H15F3N2/c1-2-10-5-3-7-11(8-4-6-10)13-18-9-12(19-13)14(15,16)17/h3,5-6,8H,2,4,7,9H2,1H3/b5-3?,10-6?,11-8+
InChIKeyZCGLVMXRXILDJK-PQCNIARBSA-N
MW268.28 g/mol
LogP4.01
Rot. Bonds2

About 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole

2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole (PubChem CID 174002942) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole.

Molecular Properties

Compound Name2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole
PubChem CID174002942
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole
SMILESCCC1=CC/C=C(/C2=NCC(C(F)(F)F)=N2)CC=C1
InChIInChI=1S/C14H15F3N2/c1-2-10-5-3-7-11(8-4-6-10)13-18-9-12(19-13)14(15,16)17/h3,5-6,8H,2,4,7,9H2,1H3/b5-3?,10-6?,11-8+
InChIKeyZCGLVMXRXILDJK-PQCNIARBSA-N
XLogP4.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole?
The IUPAC name of 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole (CID 174002942) is 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole.
What is the SMILES notation for 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole?
The canonical SMILES for 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole is CCC1=CC/C=C(/C2=NCC(C(F)(F)F)=N2)CC=C1.
What is the InChIKey of 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole?
The InChIKey is ZCGLVMXRXILDJK-PQCNIARBSA-N. The full InChI is InChI=1S/C14H15F3N2/c1-2-10-5-3-7-11(8-4-6-10)13-18-9-12(19-13)14(15,16)17/h3,5-6,8H,2,4,7,9H2,1H3/b5-3?,10-6?,11-8+.
What are the key properties of 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole?
2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole has a molecular weight of 268.28 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-5-ethylcycloocta-1,4,6-trien-1-yl]-5-(trifluoromethyl)-4H-imidazole is sourced from PubChem (CID 174002942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).