2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone

C12H13F4NO — CID 118087119

IUPAC2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone
SMILESC/C=C\C=C(/F)CC=C1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H13F4NO/c1-2-3-4-10(13)6-5-9-7-17(8-9)11(18)12(14,15)16/h2-5H,6-8H2,1H3/b3-2-,10-4-
InChIKeyXUBVMBAAPKYYNY-AHYMPWADSA-N
MW263.23 g/mol
LogP3.14
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone (PubChem CID 118087119) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone
PubChem CID118087119
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Name2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone
SMILESC/C=C\C=C(/F)CC=C1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C12H13F4NO/c1-2-3-4-10(13)6-5-9-7-17(8-9)11(18)12(14,15)16/h2-5H,6-8H2,1H3/b3-2-,10-4-
InChIKeyXUBVMBAAPKYYNY-AHYMPWADSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone 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 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone (CID 118087119) is 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone is C/C=C\C=C(/F)CC=C1CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone?
The InChIKey is XUBVMBAAPKYYNY-AHYMPWADSA-N. The full InChI is InChI=1S/C12H13F4NO/c1-2-3-4-10(13)6-5-9-7-17(8-9)11(18)12(14,15)16/h2-5H,6-8H2,1H3/b3-2-,10-4-.
What are the key properties of 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone has a molecular weight of 263.23 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[(3Z,5Z)-3-fluorohepta-3,5-dienylidene]azetidin-1-yl]ethanone is sourced from PubChem (CID 118087119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).