[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate

C8H8F5NO3 — CID 139567653

IUPAC[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate
SMILESCN(C)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C8H8F5NO3/c1-14(2)6(15)7(16)17-3-4(9)5(10)8(11,12)13/h3H2,1-2H3/b5-4+
InChIKeyNNHAOTYDPFBCMX-SNAWJCMRSA-N
MW261.15 g/mol
LogP1.33
Rot. Bonds2

About [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate

[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate (PubChem CID 139567653) has the molecular formula C8H8F5NO3 and a molecular weight of 261.15 g/mol. Its IUPAC name is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate.

Molecular Properties

Compound Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate
PubChem CID139567653
Molecular FormulaC8H8F5NO3
Molecular Weight261.15 g/mol
Exact Mass261.04
IUPAC Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate
SMILESCN(C)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C8H8F5NO3/c1-14(2)6(15)7(16)17-3-4(9)5(10)8(11,12)13/h3H2,1-2H3/b5-4+
InChIKeyNNHAOTYDPFBCMX-SNAWJCMRSA-N
XLogP1.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,3-trifluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
CID 139567785
3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate
CID 139567728
2,4,4,4-tetrafluoro-N,N-dimethyl-3-(trifluoromethyl)but-2-enamide
CID 12661114
[2-(dimethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 174583979
2-fluoro-N,N-dimethyl-3-oxoprop-2-enamide
CID 89462885
2,2,2-trifluoro-N-methyl-N-(trifluoromethoxy)acetamide
CID 58694732
(3,3,3-trifluoro-2-oxopropyl) hypofluorite
CID 22889463
ethyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoacetate
CID 60895023
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
(E)-N,N-dimethyl-3-(trifluoromethyl)pent-2-enamide
CID 162574267
1-O-methyl 2-O-[(Z)-2,5,5,5-tetrafluoropent-2-enyl] oxalate
CID 155053272
N,N-dimethylmethanamine;propanamide;2,2,2-trifluoroacetic acid
CID 174488749

Frequently Asked Questions

What is the IUPAC name of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate?
The IUPAC name of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate (CID 139567653) is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate.
What is the SMILES notation for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate?
The canonical SMILES for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate is CN(C)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F.
What is the InChIKey of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate?
The InChIKey is NNHAOTYDPFBCMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H8F5NO3/c1-14(2)6(15)7(16)17-3-4(9)5(10)8(11,12)13/h3H2,1-2H3/b5-4+.
What are the key properties of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate?
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate has a molecular weight of 261.15 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate is sourced from PubChem (CID 139567653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).