[2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate

C12H20F3NO3 — CID 102222875

IUPAC[2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)C(C)(CC)COC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-6-7-16-9(17)11(3,5-2)8-19-10(18)12(13,14)15/h4-8H2,1-3H3,(H,16,17)
InChIKeyIAWRGNPDWGPELV-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds7

About [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate

[2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate (PubChem CID 102222875) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate
PubChem CID102222875
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name[2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)C(C)(CC)COC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-6-7-16-9(17)11(3,5-2)8-19-10(18)12(13,14)15/h4-8H2,1-3H3,(H,16,17)
InChIKeyIAWRGNPDWGPELV-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(Butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 102222871
[3-(Cyclobutylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 162398941
But-2-yl N-trifluoroacetyl-2-ethyl-3-aminopropanoate
CID 558027
[2,2-Difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate
CID 58571383
Ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate
CID 87260172
Ethyl 2-(2,2,3,3,3-pentafluoropropylcarbamoyl)butanoate
CID 87260176
(2R)-2-(methoxymethyl)-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 156078479
3,3,5,5-Tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate
CID 158075295
2,2,2-Trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
CID 159193493
Propyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
CID 159193494
1,1,1-Trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate
CID 159330896
3,3,3-Trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate
CID 159330897

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate (CID 102222875) is [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate is CCCCNC(=O)C(C)(CC)COC(=O)C(F)(F)F.
What is the InChIKey of [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate?
The InChIKey is IAWRGNPDWGPELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-6-7-16-9(17)11(3,5-2)8-19-10(18)12(13,14)15/h4-8H2,1-3H3,(H,16,17).
What are the key properties of [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate?
[2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoyl)-2-methylbutyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102222875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).