[1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate

C19H26F3NO3 — CID 164679587

IUPAC[1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate
SMILESCCCCN(CCCC)C(=O)OC(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO3/c1-4-6-12-23(13-7-5-2)18(25)26-14(3)17(24)15-8-10-16(11-9-15)19(20,21)22/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyHTQUZMYKIZAKAU-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.32
Rot. Bonds9

About [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate

[1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate (PubChem CID 164679587) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate
PubChem CID164679587
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate
SMILESCCCCN(CCCC)C(=O)OC(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO3/c1-4-6-12-23(13-7-5-2)18(25)26-14(3)17(24)15-8-10-16(11-9-15)19(20,21)22/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyHTQUZMYKIZAKAU-UHFFFAOYSA-N
XLogP5.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-difluoro-3-oxo-3-phenylprop-1-en-2-yl) N,N-diethylcarbamate
CID 10956981
[2-[4-(difluoromethyl)phenyl]-2-oxoethyl] N,N-diethylcarbamate
CID 138963596
(1-oxo-1-phenylpropan-2-yl) N,N-dibutylcarbamate
CID 58710946
tert-butyl(2R)-2-benzoylmorpholine-4-carboxylate
CID 68598384
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
Tert-butyl 2-(4-fluorobenzoyl)morpholine-4-carboxylate
CID 17979164
(S)-2-(3-fluoro-benzoyl)-morpholine-4-carboxylic acid tert-butyl ester
CID 60051000
[1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N-tert-butylcarbamate
CID 68281670
Tert-butyl 2-(3-fluorobenzoyl)morpholine-4-carboxylate
CID 68598494
Tert-butyl 4-[[2-(4-fluorophenyl)-2-oxoethoxy]carbonyl-methylamino]piperidine-1-carboxylate
CID 70120102

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate (CID 164679587) is [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate is CCCCN(CCCC)C(=O)OC(C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate?
The InChIKey is HTQUZMYKIZAKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-4-6-12-23(13-7-5-2)18(25)26-14(3)17(24)15-8-10-16(11-9-15)19(20,21)22/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate?
[1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate has a molecular weight of 373.42 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl] N,N-dibutylcarbamate is sourced from PubChem (CID 164679587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).