butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate

C9H14F3NO3 — CID 520708

IUPACbutyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-3-6-16-7(14)4-5-13-8(15)9(10,11)12/h2-6H2,1H3,(H,13,15)
InChIKeyRIMMCQWCUWULOT-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.40
Rot. Bonds6

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

butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 520708) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID520708
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namebutyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-3-6-16-7(14)4-5-13-8(15)9(10,11)12/h2-6H2,1H3,(H,13,15)
InChIKeyRIMMCQWCUWULOT-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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
3-Amino-1-propanol, N,O-di(trifluoroacetyl)-
CID 580997
3-Amino-1-propanol, N,O-di(pentafluoropropionyl)-
CID 91726860
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, heptyl ester
CID 91735320
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
beta-Alanine, n-pentafluoropropionyl-, isohexyl ester
CID 91735337
3-Amino-1-propanol, N,O-di(heptafluorobutyryl)-
CID 91736151
beta-Alanine, n-heptafluorobutyryl-, hexyl ester
CID 91739902

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 520708) is butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is RIMMCQWCUWULOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-3-6-16-7(14)4-5-13-8(15)9(10,11)12/h2-6H2,1H3,(H,13,15).
What are the key properties of butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 241.21 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 520708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).