3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide

C16H11F4NO2 — CID 68756761

IUPAC3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c(OC(F)F)ccc(F)c1F)c1ccccc1
InChIInChI=1S/C16H11F4NO2/c17-12-6-7-13(23-16(19)20)11(14(12)18)8-10(15(21)22)9-4-2-1-3-5-9/h1-8,16H,(H2,21,22)
InChIKeyFXTTXFNIEMYGAY-UHFFFAOYSA-N
MW325.26 g/mol
LogP3.59
Rot. Bonds5

About 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide

3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide (PubChem CID 68756761) has the molecular formula C16H11F4NO2 and a molecular weight of 325.26 g/mol. Its IUPAC name is 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide
PubChem CID68756761
Molecular FormulaC16H11F4NO2
Molecular Weight325.26 g/mol
Exact Mass325.07
IUPAC Name3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c(OC(F)F)ccc(F)c1F)c1ccccc1
InChIInChI=1S/C16H11F4NO2/c17-12-6-7-13(23-16(19)20)11(14(12)18)8-10(15(21)22)9-4-2-1-3-5-9/h1-8,16H,(H2,21,22)
InChIKeyFXTTXFNIEMYGAY-UHFFFAOYSA-N
XLogP3.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide?
The IUPAC name of 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide (CID 68756761) is 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide.
What is the SMILES notation for 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide?
The canonical SMILES for 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide is NC(=O)C(=Cc1c(OC(F)F)ccc(F)c1F)c1ccccc1.
What is the InChIKey of 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide?
The InChIKey is FXTTXFNIEMYGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO2/c17-12-6-7-13(23-16(19)20)11(14(12)18)8-10(15(21)22)9-4-2-1-3-5-9/h1-8,16H,(H2,21,22).
What are the key properties of 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide?
3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide has a molecular weight of 325.26 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethoxy)-2,3-difluorophenyl]-2-phenylprop-2-enamide is sourced from PubChem (CID 68756761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).