butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate

C10H16F3NO3 — CID 534737

IUPACbutyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-2-3-7-17-8(15)5-4-6-14-9(16)10(11,12)13/h2-7H2,1H3,(H,14,16)
InChIKeyCFFCMHHEKDWKGF-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds7

About butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate

butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 534737) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID534737
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-2-3-7-17-8(15)5-4-6-14-9(16)10(11,12)13/h2-7H2,1H3,(H,14,16)
InChIKeyCFFCMHHEKDWKGF-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
3-Amino-1-propanol, N,O-di(heptafluorobutyryl)-
CID 91736151
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
Ethyl 4-((tert-butoxycarbonyl)amino)-2,2-difluorobutanoate
CID 11414473
2,2,2-Trifluoroethyl 4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}butanoate
CID 129844166
2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
CID 135081051
2,2,2-Trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 126478213
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984
Butyl N-(trifluoroacetyl)-beta-aminobutyrate
CID 587697

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 534737) is butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)CCCNC(=O)C(F)(F)F.
What is the InChIKey of butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is CFFCMHHEKDWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-2-3-7-17-8(15)5-4-6-14-9(16)10(11,12)13/h2-7H2,1H3,(H,14,16).
What are the key properties of butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 534737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).