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

C9H14F3NO3 — CID 520169

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

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

butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 520169) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID520169
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-3-4-5-16-7(14)6(2)13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyMLQQWGSDMWLMKV-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
pentyl 2-(pentanoylamino)propanoate
CID 6420533
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
N-propyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 62492310
trimethylsilyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 22214318
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
hexyl 2-(pentanoylamino)propanoate
CID 6420522

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 520169) is butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is MLQQWGSDMWLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-3-4-5-16-7(14)6(2)13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15).
What are the key properties of butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 2-[(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 butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 520169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).