[1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium

C29H36F3NO5P+ — CID 67628982

IUPAC[1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium
SMILESCCCCOCCCCc1c([P+](=O)OCC2CCCO2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C29H35F3NO5P/c1-2-3-15-36-16-7-6-12-24-25(39(35)38-18-20-9-8-17-37-20)14-13-23-21-10-4-5-11-22(21)27(26(23)24)28(34)33-19-29(30,31)32/h4-5,10-11,13-14,20,27H,2-3,6-9,12,15-19H2,1H3/p+1
InChIKeyZDQWGCXIFLIJOL-UHFFFAOYSA-O
MW566.58 g/mol
LogP6.18
Rot. Bonds14

About [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium

[1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium (PubChem CID 67628982) has the molecular formula C29H36F3NO5P+ and a molecular weight of 566.58 g/mol. Its IUPAC name is [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium.

Molecular Properties

Compound Name[1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium
PubChem CID67628982
Molecular FormulaC29H36F3NO5P+
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name[1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium
SMILESCCCCOCCCCc1c([P+](=O)OCC2CCCO2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C29H35F3NO5P/c1-2-3-15-36-16-7-6-12-24-25(39(35)38-18-20-9-8-17-37-20)14-13-23-21-10-4-5-11-22(21)27(26(23)24)28(34)33-19-29(30,31)32/h4-5,10-11,13-14,20,27H,2-3,6-9,12,15-19H2,1H3/p+1
InChIKeyZDQWGCXIFLIJOL-UHFFFAOYSA-O
XLogP6.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium?
The IUPAC name of [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium (CID 67628982) is [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium.
What is the SMILES notation for [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium?
The canonical SMILES for [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium is CCCCOCCCCc1c([P+](=O)OCC2CCCO2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium?
The InChIKey is ZDQWGCXIFLIJOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35F3NO5P/c1-2-3-15-36-16-7-6-12-24-25(39(35)38-18-20-9-8-17-37-20)14-13-23-21-10-4-5-11-22(21)27(26(23)24)28(34)33-19-29(30,31)32/h4-5,10-11,13-14,20,27H,2-3,6-9,12,15-19H2,1H3/p+1.
What are the key properties of [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium?
[1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium has a molecular weight of 566.58 g/mol, XLogP of 6.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxybutyl)-9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-2-yl]-oxo-(oxolan-2-ylmethoxy)phosphanium is sourced from PubChem (CID 67628982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).