[(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate

C10H14F3NO3 — CID 139567609

IUPAC[(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-3-14(4-2)8(15)9(16)17-7-5-6-10(11,12)13/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKeyDGWOHHMBGPPVPB-AATRIKPKSA-N
MW253.22 g/mol
LogP1.52
Rot. Bonds4

About [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate

[(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate (PubChem CID 139567609) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate
PubChem CID139567609
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name[(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-3-14(4-2)8(15)9(16)17-7-5-6-10(11,12)13/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKeyDGWOHHMBGPPVPB-AATRIKPKSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-But-2-en-1-yl 2-(2,2,2-trifluoroacetamido)acetate
CID 10944121
(Z)-But-2-en-1-yl 2-(2,2,2-trifluoroacetamido)acetate
CID 86715158
But-2-enyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 54456764
[2-Oxo-2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]ethyl] acetate
CID 88706113
[(Z)-but-2-enyl] 2-[(2,2-difluoroacetyl)amino]acetate
CID 139529726
3,3-Difluoroprop-2-enyl 2-(dimethylamino)-2-oxoacetate
CID 139567528
3,3-Difluoroprop-2-enyl 2-morpholin-4-yl-2-oxoacetate
CID 139567529
3,3-Difluoroprop-2-enyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
CID 139567530
3,3-Difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate
CID 139567531
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567532
3,3-Difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
CID 139567534
3,3-Difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
CID 139567535

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate?
The IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate (CID 139567609) is [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate is CCN(CC)C(=O)C(=O)OC/C=C/C(F)(F)F.
What is the InChIKey of [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate?
The InChIKey is DGWOHHMBGPPVPB-AATRIKPKSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-3-14(4-2)8(15)9(16)17-7-5-6-10(11,12)13/h5-6H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate?
[(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate has a molecular weight of 253.22 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trifluorobut-2-enyl] 2-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 139567609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).