pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

C9H14F3NO3 — CID 91691836

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

About pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 91691836) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namepentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID91691836
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namepentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-2-3-4-5-16-7(14)6-13-8(15)9(10,11)12/h2-6H2,1H3,(H,13,15)
InChIKeyDRPXDUNICVCCGC-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'}

Analyze pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate 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-trifluoroacetamido)acetate
CID 580910
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
tert-Butyl N-(Trifluoroacetyl)glycinate
CID 11075136
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
Glycine, N-(trifluoroacetyl)-, butyl ester
CID 522617
Glycine, N-trifluoroacetyl-, 2,2,3,3,3-pentafluoropropyl ester
CID 91712743
Butyl N-acetylglycinate
CID 75970
Glycine, N-trifluoroacetyl-, hexadecyl ester
CID 21445003
But-2-yn-1-yl 2-(2,2,2-trifluoroacetamido)acetate
CID 86715157
Alanine, N-(trifluoroacetyl)-, butyl ester, L-
CID 520169

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 91691836) is pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCCCCOC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is DRPXDUNICVCCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-3-4-5-16-7(14)6-13-8(15)9(10,11)12/h2-6H2,1H3,(H,13,15).
What are the key properties of pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate 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 pentyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 91691836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).