(5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one

C10H12F3NO — CID 155416526

IUPAC(5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one
SMILESCCN1/C=C(C(F)(F)F)\C=C/CCC1=O
InChIInChI=1S/C10H12F3NO/c1-2-14-7-8(10(11,12)13)5-3-4-6-9(14)15/h3,5,7H,2,4,6H2,1H3/b5-3-,8-7+
InChIKeyXEGLSTSZEWSYQY-ZIQCHISCSA-N
MW219.21 g/mol
LogP2.63
Rot. Bonds1

About (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one

(5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one (PubChem CID 155416526) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one.

Molecular Properties

Compound Name(5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one
PubChem CID155416526
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name(5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one
SMILESCCN1/C=C(C(F)(F)F)\C=C/CCC1=O
InChIInChI=1S/C10H12F3NO/c1-2-14-7-8(10(11,12)13)5-3-4-6-9(14)15/h3,5,7H,2,4,6H2,1H3/b5-3-,8-7+
InChIKeyXEGLSTSZEWSYQY-ZIQCHISCSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one?
The IUPAC name of (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one (CID 155416526) is (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one.
What is the SMILES notation for (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one?
The canonical SMILES for (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one is CCN1/C=C(C(F)(F)F)\C=C/CCC1=O.
What is the InChIKey of (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one?
The InChIKey is XEGLSTSZEWSYQY-ZIQCHISCSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-2-14-7-8(10(11,12)13)5-3-4-6-9(14)15/h3,5,7H,2,4,6H2,1H3/b5-3-,8-7+.
What are the key properties of (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one?
(5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one has a molecular weight of 219.21 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-1-ethyl-7-(trifluoromethyl)-3,4-dihydroazocin-2-one is sourced from PubChem (CID 155416526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).