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

C12H20F3NO3 — CID 521565

IUPACbutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)C(CCCC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-3-5-7-9(10(17)19-8-6-4-2)16-11(18)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18)
InChIKeyBFNUVLVKIQRVPV-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.57
Rot. Bonds8

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

butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 521565) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID521565
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)C(CCCC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-3-5-7-9(10(17)19-8-6-4-2)16-11(18)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18)
InChIKeyBFNUVLVKIQRVPV-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.57
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]hexanoate 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

N-Hexanoyl-L-Homoserine lactone
CID 10058590
N-(2-oxooxolan-3-yl)hexanamide
CID 3462373
N-Acetyl-L-lysine methyl ester
CID 2724394
L-Norleucine, N-acetyl-, methyl ester
CID 15610118
methyl (2S)-2-acetamidoheptanoate
CID 57683550
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
N(alpha)-acetylglycyllysyl methyl ester
CID 93061
L-Lysine, N2-acetyl-, methyl ester, hydrochloride (1:1)
CID 2724393
2-Acetylaminohexanoic acid, methyl ester
CID 559361
2-Acetylamino-octanoic acid methyl ester
CID 6429509
methyl (2S)-2-acetamidooctanoate
CID 71447078
methyl (2S)-2-[[(2S)-2-(methylamino)hexanoyl]amino]hexanoate;hydrobromide
CID 73353244

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 521565) is butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCCOC(=O)C(CCCC)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is BFNUVLVKIQRVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-3-5-7-9(10(17)19-8-6-4-2)16-11(18)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18).
What are the key properties of butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
butyl 2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 283.29 g/mol, XLogP of 2.57, 8 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]hexanoate is sourced from PubChem (CID 521565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).