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

C7H10F3NO3 — CID 62734856

IUPACmethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-14-5(12)3-2-4-11-6(13)7(8,9)10/h2-4H2,1H3,(H,11,13)
InChIKeyYXWOJVPNYGVRAW-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.62
Rot. Bonds4

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

methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 62734856) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID62734856
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Namemethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c1-14-5(12)3-2-4-11-6(13)7(8,9)10/h2-4H2,1H3,(H,11,13)
InChIKeyYXWOJVPNYGVRAW-UHFFFAOYSA-N
XLogP0.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.62
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

ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate
CID 79805889
2,2,2-trifluoro-N-[3-(methoxyamino)propyl]acetamide
CID 130627633
methyl 4-[(2-amino-2-ethylbutanoyl)amino]butanoate
CID 79815089
dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanium
CID 172843562
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
methyl 4-(trifluoromethylsulfonylamino)butanoate chloride
CID 157091886
oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
CID 11668829
2,2,2-trifluoro-N-[5-[(5,5,5-trifluoro-4-oxopentyl)amino]pentyl]acetamide
CID 123568887

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 62734856) is methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate is COC(=O)CCCNC(=O)C(F)(F)F.
What is the InChIKey of methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is YXWOJVPNYGVRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-14-5(12)3-2-4-11-6(13)7(8,9)10/h2-4H2,1H3,(H,11,13).
What are the key properties of methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 213.15 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 62734856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).