butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate

C11H18F3NO3 — CID 558027

IUPACbutan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate
SMILESCCC(C)OC(=O)C(CC)CNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-7(3)18-9(16)8(5-2)6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyOVGUEHJGNXSAEW-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.03
Rot. Bonds6

About butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate

butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate (PubChem CID 558027) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate
PubChem CID558027
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate
SMILESCCC(C)OC(=O)C(CC)CNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-7(3)18-9(16)8(5-2)6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyOVGUEHJGNXSAEW-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, isohexyl ester
CID 91735337
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
beta-Alanine, trifluoroacetyl-isopropyl ester
CID 6430283
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
beta-Alanine, N-(trifluoroacetyl)-, 1-methylpentyl ester
CID 544420
beta-Alanine, N-(trifluoroacetyl)-, 1-methylbutyl ester
CID 544421
beta-Alanine, N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 544422
beta-Alanine, N-pentafluoropropionyl-, isopropyl ester
CID 544473
2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate?
The IUPAC name of butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate (CID 558027) is butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate.
What is the SMILES notation for butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate?
The canonical SMILES for butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate is CCC(C)OC(=O)C(CC)CNC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate?
The InChIKey is OVGUEHJGNXSAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-7(3)18-9(16)8(5-2)6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17).
What are the key properties of butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate?
butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate has a molecular weight of 269.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[[(2,2,2-trifluoroacetyl)amino]methyl]butanoate is sourced from PubChem (CID 558027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).