1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone

C14H16F2N2O — CID 171821692

IUPAC1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone
SMILESCCc1ccc(/C(N)=C/C=N/C(F)F)cc1C(C)=O
InChIInChI=1S/C14H16F2N2O/c1-3-10-4-5-11(8-12(10)9(2)19)13(17)6-7-18-14(15)16/h4-8,14H,3,17H2,1-2H3/b13-6-,18-7+
InChIKeyMCCHXIJXCACSTA-XPFYUDJGSA-N
MW266.29 g/mol
LogP3.04
Rot. Bonds5

About 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone

1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone (PubChem CID 171821692) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone
PubChem CID171821692
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone
SMILESCCc1ccc(/C(N)=C/C=N/C(F)F)cc1C(C)=O
InChIInChI=1S/C14H16F2N2O/c1-3-10-4-5-11(8-12(10)9(2)19)13(17)6-7-18-14(15)16/h4-8,14H,3,17H2,1-2H3/b13-6-,18-7+
InChIKeyMCCHXIJXCACSTA-XPFYUDJGSA-N
XLogP3.04
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone?
The IUPAC name of 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone (CID 171821692) is 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone.
What is the SMILES notation for 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone?
The canonical SMILES for 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone is CCc1ccc(/C(N)=C/C=N/C(F)F)cc1C(C)=O.
What is the InChIKey of 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone?
The InChIKey is MCCHXIJXCACSTA-XPFYUDJGSA-N. The full InChI is InChI=1S/C14H16F2N2O/c1-3-10-4-5-11(8-12(10)9(2)19)13(17)6-7-18-14(15)16/h4-8,14H,3,17H2,1-2H3/b13-6-,18-7+.
What are the key properties of 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone?
1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone has a molecular weight of 266.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone is sourced from PubChem (CID 171821692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).