butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate

C9H14F3NO3 — CID 544422

IUPACbutan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-6(2)16-7(14)4-5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyRBYHMABTIWHOOD-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.40
Rot. Bonds5

About butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate

butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 544422) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID544422
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namebutan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-6(2)16-7(14)4-5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyRBYHMABTIWHOOD-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 545467
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 592907
propan-2-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 112723780
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101287794
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597709
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 544422) is butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is CCC(C)OC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is RBYHMABTIWHOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-3-6(2)16-7(14)4-5-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15).
What are the key properties of butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 241.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 544422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).