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

C14H15F2NO3 — CID 10956981

IUPAC(1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC(C(=O)c1ccccc1)=C(F)F
InChIInChI=1S/C14H15F2NO3/c1-3-17(4-2)14(19)20-12(13(15)16)11(18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyBYGJNHLTUQSUAH-UHFFFAOYSA-N
MW283.27 g/mol
LogP3.46
Rot. Bonds5

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

(1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate (PubChem CID 10956981) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is (1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate
PubChem CID10956981
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name(1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC(C(=O)c1ccccc1)=C(F)F
InChIInChI=1S/C14H15F2NO3/c1-3-17(4-2)14(19)20-12(13(15)16)11(18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyBYGJNHLTUQSUAH-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 53.46
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

[2-[4-(difluoromethyl)phenyl]-2-oxoethyl] N,N-diethylcarbamate
CID 138963596
[1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate
CID 164679587
[(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685655
(1-oxo-1-phenylpropan-2-yl) N,N-dibutylcarbamate
CID 58710946
phenacyl N,N-diethylcarbamate
CID 138964297
[2-(4-methylphenyl)-2-oxoethyl] N,N-diethylcarbamate
CID 138964366
(1-Oxo-1-phenylpropan-2-yl) pyrrolidine-1-carboxylate
CID 163613761
[2-(4-fluorophenyl)-2-oxoethyl] N-propan-2-ylcarbamate
CID 67554983
[2-(2-fluorophenyl)-2-oxoethyl] N-propan-2-ylcarbamate
CID 67556105
3-(Dimethylamino)-2-methoxy-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 139619160
3-(Dimethylamino)-1-phenyl-2-(trifluoromethoxy)prop-2-en-1-one
CID 142723209
3-[2-[2-(4-Fluorophenyl)-2-oxoethoxy]acetyl]-1,3-oxazolidin-2-one
CID 143328156

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate?
The IUPAC name of (1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate (CID 10956981) is (1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate.
What is the SMILES notation for (1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate?
The canonical SMILES for (1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate is CCN(CC)C(=O)OC(C(=O)c1ccccc1)=C(F)F.
What is the InChIKey of (1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate?
The InChIKey is BYGJNHLTUQSUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-3-17(4-2)14(19)20-12(13(15)16)11(18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of (1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate?
(1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate has a molecular weight of 283.27 g/mol, XLogP of 3.46, 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-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate is sourced from PubChem (CID 10956981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).