ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate

C23H20F9NO2 — CID 14369844

IUPACethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
SMILESCCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20F9NO2/c1-2-35-19(34)17(13-14-20(24,25)21(26,27)22(28,29)23(30,31)32)33-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3
InChIKeyIGRQPMQIIAQLAE-UHFFFAOYSA-N
MW513.40 g/mol
LogP6.70
Rot. Bonds10

About ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate

ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate (PubChem CID 14369844) has the molecular formula C23H20F9NO2 and a molecular weight of 513.40 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
PubChem CID14369844
Molecular FormulaC23H20F9NO2
Molecular Weight513.40 g/mol
Exact Mass513.14
IUPAC Nameethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
SMILESCCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20F9NO2/c1-2-35-19(34)17(13-14-20(24,25)21(26,27)22(28,29)23(30,31)32)33-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3
InChIKeyIGRQPMQIIAQLAE-UHFFFAOYSA-N
XLogP6.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate (CID 14369844) is ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate is CCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate?
The InChIKey is IGRQPMQIIAQLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F9NO2/c1-2-35-19(34)17(13-14-20(24,25)21(26,27)22(28,29)23(30,31)32)33-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate?
ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate has a molecular weight of 513.40 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,8-nonafluorooctanoate is sourced from PubChem (CID 14369844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).