2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

C23H15F12NO3 — CID 123363214

IUPAC2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
SMILESO=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C23H15F12NO3/c24-19(25,21(29,30)22(31,32)23(33,34)35)11-17(37)38-7-8-39-36-18(20(26,27)28)13-5-6-16-14(10-13)9-12-3-1-2-4-15(12)16/h1-6,10H,7-9,11H2
InChIKeyWPFDTKLZHFZNME-UHFFFAOYSA-N
MW581.35 g/mol
LogP6.94
Rot. Bonds9

About 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate

2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate (PubChem CID 123363214) has the molecular formula C23H15F12NO3 and a molecular weight of 581.35 g/mol. Its IUPAC name is 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate.

Molecular Properties

Compound Name2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
PubChem CID123363214
Molecular FormulaC23H15F12NO3
Molecular Weight581.35 g/mol
Exact Mass581.09
IUPAC Name2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
SMILESO=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C23H15F12NO3/c24-19(25,21(29,30)22(31,32)23(33,34)35)11-17(37)38-7-8-39-36-18(20(26,27)28)13-5-6-16-14(10-13)9-12-3-1-2-4-15(12)16/h1-6,10H,7-9,11H2
InChIKeyWPFDTKLZHFZNME-UHFFFAOYSA-N
XLogP6.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.35
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The IUPAC name of 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate (CID 123363214) is 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate.
What is the SMILES notation for 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The canonical SMILES for 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate is O=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F.
What is the InChIKey of 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
The InChIKey is WPFDTKLZHFZNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F12NO3/c24-19(25,21(29,30)22(31,32)23(33,34)35)11-17(37)38-7-8-39-36-18(20(26,27)28)13-5-6-16-14(10-13)9-12-3-1-2-4-15(12)16/h1-6,10H,7-9,11H2.
What are the key properties of 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate?
2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate has a molecular weight of 581.35 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino]oxyethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate is sourced from PubChem (CID 123363214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).