butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate

C10H16F3NO3 — CID 535338

IUPACbutyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-5-6-17-8(15)7(4-2)14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyNCHKTZGLBUCPRF-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds6

About butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate

butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 535338) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID535338
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-5-6-17-8(15)7(4-2)14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyNCHKTZGLBUCPRF-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
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

methyl (2S)-2-acetamidobutanoate
CID 11084154
ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762
N-acetylvaline isopropyl ester
CID 14179079
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
L-Homoserine lactone, N-trifluoroacetyl-
CID 14218578
Aspartic acid, N-(trifluoroacetyl)-, dimethyl ester, L-
CID 14535230
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
L-Methionine, N-(trifluoroacetyl)-, butyl ester
CID 520053
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
L-Homoserine lactone, N-heptafluorobutyryl-
CID 88903142
L-Homoserine lactone, N-pentafluoropropionyl-
CID 88903143

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 535338) is butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)C(CC)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is NCHKTZGLBUCPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-5-6-17-8(15)7(4-2)14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16).
What are the key properties of butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate?
butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 535338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).