ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate

C13H24F3NO3 — CID 142904619

IUPACethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate
SMILESCC.CCC(=O)NCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C11H18F3NO3.C2H6/c1-2-9(16)15-7-5-3-4-6-10(17)18-8-11(12,13)14;1-2/h2-8H2,1H3,(H,15,16);1-2H3
InChIKeyXNIVVAIKAFFFMN-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.20
Rot. Bonds8

About ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate

ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate (PubChem CID 142904619) has the molecular formula C13H24F3NO3 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate.

Molecular Properties

Compound Nameethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate
PubChem CID142904619
Molecular FormulaC13H24F3NO3
Molecular Weight299.33 g/mol
Exact Mass299.17
IUPAC Nameethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate
SMILESCC.CCC(=O)NCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C11H18F3NO3.C2H6/c1-2-9(16)15-7-5-3-4-6-10(17)18-8-11(12,13)14;1-2/h2-8H2,1H3,(H,15,16);1-2H3
InChIKeyXNIVVAIKAFFFMN-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.20
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

Hexanoic acid, 6-(acetylamino)-, ethyl ester
CID 15881002
6-(Trifluoroacetamido)hexanoic Acid
CID 303593
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Ethyl 6-[(ethoxycarbonyl)amino]hexanoate
CID 12348060
L-Norleucine, N-(trifluoroacetyl)-, butyl ester
CID 22211705
6-Amino-1-hexanol, N,O-bis(trifluoroacetyl)-
CID 91712826
6-Amino-1-hexanol, N,O-bis(pentafluoropropionyl)-
CID 91726879
beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
5-amino-1-pentanol, N,O-bis(heptafluorobutyryl)-
CID 91736094
6-Amino-1-hexanol, N,O-bis(heptafluorobutyryl)-
CID 91736164
beta-Alanine, n-heptafluorobutyryl-, hexyl ester
CID 91739902
beta-Alanine, n-heptafluorobutyryl-, heptyl ester
CID 91739905

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate?
The IUPAC name of ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate (CID 142904619) is ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate.
What is the SMILES notation for ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate?
The canonical SMILES for ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate is CC.CCC(=O)NCCCCCC(=O)OCC(F)(F)F.
What is the InChIKey of ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate?
The InChIKey is XNIVVAIKAFFFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3.C2H6/c1-2-9(16)15-7-5-3-4-6-10(17)18-8-11(12,13)14;1-2/h2-8H2,1H3,(H,15,16);1-2H3.
What are the key properties of ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate?
ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate has a molecular weight of 299.33 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trifluoroethyl 6-(propanoylamino)hexanoate is sourced from PubChem (CID 142904619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).