ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate

C11H18F4N2O2 — CID 175161050

IUPACethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate
SMILESCCOC(=O)C(=CCNCC(F)F)CNCC(F)F
InChIInChI=1S/C11H18F4N2O2/c1-2-19-11(18)8(5-17-7-10(14)15)3-4-16-6-9(12)13/h3,9-10,16-17H,2,4-7H2,1H3
InChIKeyDLWIXBGXWUYPCM-UHFFFAOYSA-N
MW286.27 g/mol
LogP1.19
Rot. Bonds10

About ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate

ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate (PubChem CID 175161050) has the molecular formula C11H18F4N2O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate
PubChem CID175161050
Molecular FormulaC11H18F4N2O2
Molecular Weight286.27 g/mol
Exact Mass286.13
IUPAC Nameethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate
SMILESCCOC(=O)C(=CCNCC(F)F)CNCC(F)F
InChIInChI=1S/C11H18F4N2O2/c1-2-19-11(18)8(5-17-7-10(14)15)3-4-16-6-9(12)13/h3,9-10,16-17H,2,4-7H2,1H3
InChIKeyDLWIXBGXWUYPCM-UHFFFAOYSA-N
XLogP1.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate 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 ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate?
The IUPAC name of ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate (CID 175161050) is ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate.
What is the SMILES notation for ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate?
The canonical SMILES for ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate is CCOC(=O)C(=CCNCC(F)F)CNCC(F)F.
What is the InChIKey of ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate?
The InChIKey is DLWIXBGXWUYPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4N2O2/c1-2-19-11(18)8(5-17-7-10(14)15)3-4-16-6-9(12)13/h3,9-10,16-17H,2,4-7H2,1H3.
What are the key properties of ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate?
ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate has a molecular weight of 286.27 g/mol, XLogP of 1.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-difluoroethylamino)-2-[(2,2-difluoroethylamino)methyl]but-2-enoate is sourced from PubChem (CID 175161050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).