[(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate

C12H8Cl2F3NO2 — CID 141271541

IUPAC[(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate
SMILESCC(=O)O/N=C/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H8Cl2F3NO2/c1-7(19)20-18-3-2-11(12(15,16)17)8-4-9(13)6-10(14)5-8/h2-6H,1H3/b11-2-,18-3+
InChIKeyDISHMUPXYNHGAM-YYRJCCRXSA-N
MW326.10 g/mol
LogP4.49
Rot. Bonds3

About [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate

[(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate (PubChem CID 141271541) has the molecular formula C12H8Cl2F3NO2 and a molecular weight of 326.10 g/mol. Its IUPAC name is [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate
PubChem CID141271541
Molecular FormulaC12H8Cl2F3NO2
Molecular Weight326.10 g/mol
Exact Mass324.99
IUPAC Name[(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate
SMILESCC(=O)O/N=C/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H8Cl2F3NO2/c1-7(19)20-18-3-2-11(12(15,16)17)8-4-9(13)6-10(14)5-8/h2-6H,1H3/b11-2-,18-3+
InChIKeyDISHMUPXYNHGAM-YYRJCCRXSA-N
XLogP4.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate?
The IUPAC name of [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate (CID 141271541) is [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate.
What is the SMILES notation for [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate?
The canonical SMILES for [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate is CC(=O)O/N=C/C=C(/c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate?
The InChIKey is DISHMUPXYNHGAM-YYRJCCRXSA-N. The full InChI is InChI=1S/C12H8Cl2F3NO2/c1-7(19)20-18-3-2-11(12(15,16)17)8-4-9(13)6-10(14)5-8/h2-6H,1H3/b11-2-,18-3+.
What are the key properties of [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate?
[(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate has a molecular weight of 326.10 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]amino] acetate is sourced from PubChem (CID 141271541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).