ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate

C12H19F2NO2 — CID 129026522

IUPACethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate
SMILESCCOC(=O)C(/C=C(\N)C(C)(F)F)=C(/C)CC
InChIInChI=1S/C12H19F2NO2/c1-5-8(3)9(11(16)17-6-2)7-10(15)12(4,13)14/h7H,5-6,15H2,1-4H3/b9-8-,10-7-
InChIKeyQWGLPTHWDSZRKI-NFIXMJHSSA-N
MW247.28 g/mol
LogP2.77
Rot. Bonds5

About ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate

ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate (PubChem CID 129026522) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate.

Molecular Properties

Compound Nameethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate
PubChem CID129026522
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Nameethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate
SMILESCCOC(=O)C(/C=C(\N)C(C)(F)F)=C(/C)CC
InChIInChI=1S/C12H19F2NO2/c1-5-8(3)9(11(16)17-6-2)7-10(15)12(4,13)14/h7H,5-6,15H2,1-4H3/b9-8-,10-7-
InChIKeyQWGLPTHWDSZRKI-NFIXMJHSSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate?
The IUPAC name of ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate (CID 129026522) is ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate.
What is the SMILES notation for ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate?
The canonical SMILES for ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate is CCOC(=O)C(/C=C(\N)C(C)(F)F)=C(/C)CC.
What is the InChIKey of ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate?
The InChIKey is QWGLPTHWDSZRKI-NFIXMJHSSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-5-8(3)9(11(16)17-6-2)7-10(15)12(4,13)14/h7H,5-6,15H2,1-4H3/b9-8-,10-7-.
What are the key properties of ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate?
ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate has a molecular weight of 247.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate is sourced from PubChem (CID 129026522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).