methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate

C14H15F2NO3 — CID 166967233

IUPACmethyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)c1ccc(C(C)(F)F)cc1)C(=O)OC
InChIInChI=1S/C14H15F2NO3/c1-4-11(13(19)20-3)17-12(18)9-5-7-10(8-6-9)14(2,15)16/h4-8H,1-3H3,(H,17,18)/b11-4+
InChIKeyAZDAVBNFVRPXMJ-NYYWCZLTSA-N
MW283.27 g/mol
LogP2.60
Rot. Bonds4

About methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate

methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate (PubChem CID 166967233) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate
PubChem CID166967233
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Namemethyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)c1ccc(C(C)(F)F)cc1)C(=O)OC
InChIInChI=1S/C14H15F2NO3/c1-4-11(13(19)20-3)17-12(18)9-5-7-10(8-6-9)14(2,15)16/h4-8H,1-3H3,(H,17,18)/b11-4+
InChIKeyAZDAVBNFVRPXMJ-NYYWCZLTSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate (CID 166967233) is methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate is C/C=C(/NC(=O)c1ccc(C(C)(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate?
The InChIKey is AZDAVBNFVRPXMJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-4-11(13(19)20-3)17-12(18)9-5-7-10(8-6-9)14(2,15)16/h4-8H,1-3H3,(H,17,18)/b11-4+.
What are the key properties of methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate?
methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate has a molecular weight of 283.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[4-(1,1-difluoroethyl)benzoyl]amino]but-2-enoate is sourced from PubChem (CID 166967233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).