N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide

C15H8Cl3F20NO2 — CID 99692173

IUPACN-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide
SMILESCC(=O)N[C@@H](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C15H8Cl3F20NO2/c1-3(40)39-5(8(16,17)18)41-2-6(21,22)9(25,26)11(29,30)13(33,34)15(37,38)14(35,36)12(31,32)10(27,28)7(23,24)4(19)20/h4-5H,2H2,1H3,(H,39,40)/t5-/m0/s1
InChIKeyOEVLNYFTRAVIFO-YFKPBYRVSA-N
MW720.55 g/mol
LogP7.82
Rot. Bonds13

About N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide

N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide (PubChem CID 99692173) has the molecular formula C15H8Cl3F20NO2 and a molecular weight of 720.55 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide
PubChem CID99692173
Molecular FormulaC15H8Cl3F20NO2
Molecular Weight720.55 g/mol
Exact Mass718.93
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide
SMILESCC(=O)N[C@@H](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C15H8Cl3F20NO2/c1-3(40)39-5(8(16,17)18)41-2-6(21,22)9(25,26)11(29,30)13(33,34)15(37,38)14(35,36)12(31,32)10(27,28)7(23,24)4(19)20/h4-5H,2H2,1H3,(H,39,40)/t5-/m0/s1
InChIKeyOEVLNYFTRAVIFO-YFKPBYRVSA-N
XLogP7.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.55
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide (CID 99692173) is N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide is CC(=O)N[C@@H](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide?
The InChIKey is OEVLNYFTRAVIFO-YFKPBYRVSA-N. The full InChI is InChI=1S/C15H8Cl3F20NO2/c1-3(40)39-5(8(16,17)18)41-2-6(21,22)9(25,26)11(29,30)13(33,34)15(37,38)14(35,36)12(31,32)10(27,28)7(23,24)4(19)20/h4-5H,2H2,1H3,(H,39,40)/t5-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide?
N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide has a molecular weight of 720.55 g/mol, XLogP of 7.82, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy)ethyl]acetamide is sourced from PubChem (CID 99692173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).