(1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate

C10H15F2NO3 — CID 24978052

IUPAC(1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate
SMILESCCC(=O)C(OC(=O)N(CC)CC)=C(F)F
InChIInChI=1S/C10H15F2NO3/c1-4-7(14)8(9(11)12)16-10(15)13(5-2)6-3/h4-6H2,1-3H3
InChIKeyONZCKKZDAIBXQT-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.55
Rot. Bonds5

About (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate

(1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate (PubChem CID 24978052) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate
PubChem CID24978052
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Name(1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate
SMILESCCC(=O)C(OC(=O)N(CC)CC)=C(F)F
InChIInChI=1S/C10H15F2NO3/c1-4-7(14)8(9(11)12)16-10(15)13(5-2)6-3/h4-6H2,1-3H3
InChIKeyONZCKKZDAIBXQT-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1,1-difluoro-3-hydroxypent-1-en-2-yl) N,N-diethylcarbamate
CID 11107378
hex-1-en-2-yl N,N-diethylcarbamate
CID 121217462
[2,2-difluoro-1-[(1R,2R)-2-hydroxycyclohexyl]ethenyl] N,N-diethylcarbamate
CID 23237284
ethyl (Z)-3-(diethylcarbamoyloxy)hex-2-enoate
CID 102494924
ethyl (Z)-3-(diethylcarbamoyloxy)but-2-enoate
CID 102313670
zinc;2,2-difluoroethenyl N,N-diethylcarbamate;chloride
CID 162537183
(1-deuterio-2,2-difluoroethenyl) N,N-diethylcarbamate
CID 62706525
[2,2-difluoro-1-(3-methoxyphenyl)ethenyl] N,N-diethylcarbamate
CID 101052875
[1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate
CID 62706866
triethylstannyl N,N-diethylcarbamate
CID 16700104
[(2R,3S)-3-hydroxybutan-2-yl] N,N-diethylcarbamate
CID 101353524
[3-(diethylcarbamoyloxy)-2-hydroxypropyl] N,N-diethylcarbamate
CID 10684919

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate?
The IUPAC name of (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate (CID 24978052) is (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate.
What is the SMILES notation for (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate?
The canonical SMILES for (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate is CCC(=O)C(OC(=O)N(CC)CC)=C(F)F.
What is the InChIKey of (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate?
The InChIKey is ONZCKKZDAIBXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-4-7(14)8(9(11)12)16-10(15)13(5-2)6-3/h4-6H2,1-3H3.
What are the key properties of (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate?
(1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate has a molecular weight of 235.23 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-oxopent-1-en-2-yl) N,N-diethylcarbamate is sourced from PubChem (CID 24978052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).