9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C25H31F3NO4P — CID 15428268

IUPAC9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCOP(=O)(CCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C25H31F3NO4P/c1-3-32-34(31,33-4-2)17-11-5-10-16-24(23(30)29-18-25(26,27)28)21-14-8-6-12-19(21)20-13-7-9-15-22(20)24/h6-9,12-15H,3-5,10-11,16-18H2,1-2H3,(H,29,30)
InChIKeyANBYRKNMWHWZJG-UHFFFAOYSA-N
MW497.49 g/mol
LogP6.46
Rot. Bonds12

About 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 15428268) has the molecular formula C25H31F3NO4P and a molecular weight of 497.49 g/mol. Its IUPAC name is 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID15428268
Molecular FormulaC25H31F3NO4P
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCOP(=O)(CCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C25H31F3NO4P/c1-3-32-34(31,33-4-2)17-11-5-10-16-24(23(30)29-18-25(26,27)28)21-14-8-6-12-19(21)20-13-7-9-15-22(20)24/h6-9,12-15H,3-5,10-11,16-18H2,1-2H3,(H,29,30)
InChIKeyANBYRKNMWHWZJG-UHFFFAOYSA-N
XLogP6.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 15428268) is 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is CCOP(=O)(CCCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCC.
What is the InChIKey of 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is ANBYRKNMWHWZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3NO4P/c1-3-32-34(31,33-4-2)17-11-5-10-16-24(23(30)29-18-25(26,27)28)21-14-8-6-12-19(21)20-13-7-9-15-22(20)24/h6-9,12-15H,3-5,10-11,16-18H2,1-2H3,(H,29,30).
What are the key properties of 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 497.49 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 15428268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).