2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C10H5F14NO3 — CID 91736150

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F14NO3/c11-5(12,7(15,16)9(19,20)21)3(26)25-1-2-28-4(27)6(13,14)8(17,18)10(22,23)24/h1-2H2,(H,25,26)
InChIKeyWESDPPGDTBHHKN-UHFFFAOYSA-N
MW453.13 g/mol
LogP3.31
Rot. Bonds7

About 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91736150) has the molecular formula C10H5F14NO3 and a molecular weight of 453.13 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91736150
Molecular FormulaC10H5F14NO3
Molecular Weight453.13 g/mol
Exact Mass453.00
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F14NO3/c11-5(12,7(15,16)9(19,20)21)3(26)25-1-2-28-4(27)6(13,14)8(17,18)10(22,23)24/h1-2H2,(H,25,26)
InChIKeyWESDPPGDTBHHKN-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.13
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4197155
Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
L-Homoserine lactone, N-heptafluorobutyryl-
CID 88903142
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
Ethanolamine, N,O-bis(trifluoroacetyl)-
CID 14151412
l-Valine, n-heptafluorobutyryl-, ethyl ester
CID 86238569
3-Amino-1-propanol, N,O-di(pentafluoropropionyl)-
CID 91726860
3-Amino-1-propanol, N,O-di(heptafluorobutyryl)-
CID 91736151
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
N-(2,2,3,3,4,4,4-Heptafluoro-1-oxobutyl)glycine propyl ester
CID 540601
N-(Heptafluorobutyryl)alanine propyl ester
CID 617675
N-(Heptafluorobutyryl)-beta-alanine, propyl ester
CID 622693

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91736150) is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is WESDPPGDTBHHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F14NO3/c11-5(12,7(15,16)9(19,20)21)3(26)25-1-2-28-4(27)6(13,14)8(17,18)10(22,23)24/h1-2H2,(H,25,26).
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 453.13 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91736150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).