hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

C12H20F3NO3 — CID 539678

IUPAChexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCC(C)OC(=O)C(C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-6-7-8(2)19-10(17)9(3)16(4)11(18)12(13,14)15/h8-9H,5-7H2,1-4H3
InChIKeyXXYARTAGZCRSNJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.52
Rot. Bonds6

About hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 539678) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namehexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID539678
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namehexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCC(C)OC(=O)C(C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-6-7-8(2)19-10(17)9(3)16(4)11(18)12(13,14)15/h8-9H,5-7H2,1-4H3
InChIKeyXXYARTAGZCRSNJ-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sarcosine, n-pentafluoropropionyl-, heptyl ester
CID 91730488
Sarcosine, n-pentafluoropropionyl-, hexyl ester
CID 91730511
Glycine, N-(trifluoroacetyl)-, 1-methylpentyl ester
CID 539392
Pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 539667
Hexan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 539673
Glycine, N-methyl-N-(trifluoroacetyl)-, 1-methylpentyl ester
CID 539674
Glycine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 587680
Butanoic acid, 2-[(trifluoroacetyl)amino]-, 1-methylpentyl ester
CID 592906
Butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592911
Butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592913
Glycine, N-ethyl-N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 592935
Butyl N-(trifluoroacetyl)-N-ethylglycinate
CID 592990

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (CID 539678) is hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is CCCCC(C)OC(=O)C(C)N(C)C(=O)C(F)(F)F.
What is the InChIKey of hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is XXYARTAGZCRSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-6-7-8(2)19-10(17)9(3)16(4)11(18)12(13,14)15/h8-9H,5-7H2,1-4H3.
What are the key properties of hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 283.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 539678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).