ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

C19H18F13NO3 — CID 102292909

IUPACethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
SMILESCCOC(=O)C(CN(O)Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H18F13NO3/c1-2-36-13(34)12(10-33(35)9-11-6-4-3-5-7-11)8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7,12,35H,2,8-10H2,1H3
InChIKeyVBGVUSWTWUBVIF-UHFFFAOYSA-N
MW555.33 g/mol
LogP6.19
Rot. Bonds12

About ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate (PubChem CID 102292909) has the molecular formula C19H18F13NO3 and a molecular weight of 555.33 g/mol. Its IUPAC name is ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate.

Molecular Properties

Compound Nameethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
PubChem CID102292909
Molecular FormulaC19H18F13NO3
Molecular Weight555.33 g/mol
Exact Mass555.11
IUPAC Nameethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
SMILESCCOC(=O)C(CN(O)Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H18F13NO3/c1-2-36-13(34)12(10-33(35)9-11-6-4-3-5-7-11)8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7,12,35H,2,8-10H2,1H3
InChIKeyVBGVUSWTWUBVIF-UHFFFAOYSA-N
XLogP6.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.33
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The IUPAC name of ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate (CID 102292909) is ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate.
What is the SMILES notation for ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The canonical SMILES for ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate is CCOC(=O)C(CN(O)Cc1ccccc1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The InChIKey is VBGVUSWTWUBVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F13NO3/c1-2-36-13(34)12(10-33(35)9-11-6-4-3-5-7-11)8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-7,12,35H,2,8-10H2,1H3.
What are the key properties of ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate has a molecular weight of 555.33 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl(hydroxy)amino]methyl]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate is sourced from PubChem (CID 102292909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).