1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate

C13H16F6N2O5 — CID 102294114

IUPAC1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OC(CNC(=O)C(F)(F)F)CNC(=O)C(F)(F)F
InChIInChI=1S/C13H16F6N2O5/c1-7(22)3-2-4-9(23)26-8(5-20-10(24)12(14,15)16)6-21-11(25)13(17,18)19/h8H,2-6H2,1H3,(H,20,24)(H,21,25)
InChIKeyLVDOVLWWGJIGSX-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.01
Rot. Bonds9

About 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate

1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate (PubChem CID 102294114) has the molecular formula C13H16F6N2O5 and a molecular weight of 394.27 g/mol. Its IUPAC name is 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate.

Molecular Properties

Compound Name1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate
PubChem CID102294114
Molecular FormulaC13H16F6N2O5
Molecular Weight394.27 g/mol
Exact Mass394.10
IUPAC Name1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OC(CNC(=O)C(F)(F)F)CNC(=O)C(F)(F)F
InChIInChI=1S/C13H16F6N2O5/c1-7(22)3-2-4-9(23)26-8(5-20-10(24)12(14,15)16)6-21-11(25)13(17,18)19/h8H,2-6H2,1H3,(H,20,24)(H,21,25)
InChIKeyLVDOVLWWGJIGSX-UHFFFAOYSA-N
XLogP1.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 544422
[(2S)-1-(methanesulfonamido)propan-2-yl] 5-oxohexanoate
CID 99793902
methane;1-methoxyethyl 5-oxohexanoate
CID 159759084
[(2R)-3-(4-oxopentanoylamino)-2-tetradecanoyloxypropyl] tetradecanoate
CID 167679683
2,2,2-trifluoro-N-[(2S)-3-hydroxy-2-methylpropyl]acetamide
CID 130006525
2,2,2-trifluoro-N-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 7038847
N-(2-aminooxy-3-methylbutyl)-2,2,2-trifluoroacetamide
CID 130913971
3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
CID 160671517
methyl 7-oxooctanoate
CID 539108
2,2,2-trifluoro-N-(4-hydroxy-2-methylpentyl)acetamide
CID 130901653

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate?
The IUPAC name of 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate (CID 102294114) is 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate.
What is the SMILES notation for 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate?
The canonical SMILES for 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate is CC(=O)CCCC(=O)OC(CNC(=O)C(F)(F)F)CNC(=O)C(F)(F)F.
What is the InChIKey of 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate?
The InChIKey is LVDOVLWWGJIGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N2O5/c1-7(22)3-2-4-9(23)26-8(5-20-10(24)12(14,15)16)6-21-11(25)13(17,18)19/h8H,2-6H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate?
1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate has a molecular weight of 394.27 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2,2,2-trifluoroacetyl)amino]propan-2-yl 5-oxohexanoate is sourced from PubChem (CID 102294114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).