8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid

C29H33F3NO4P — CID 142458606

IUPAC8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid
SMILESO=C(O)NCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33F3NO4P/c30-29(31,32)27(34)37-38(24-16-8-5-9-17-24,25-18-10-6-11-19-25,26-20-12-7-13-21-26)23-15-4-2-1-3-14-22-33-28(35)36/h5-13,16-21,33H,1-4,14-15,22-23H2,(H,35,36)
InChIKeyQIDDFBKTKKDDEQ-UHFFFAOYSA-N
MW547.55 g/mol
LogP6.14
Rot. Bonds13

About 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid

8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid (PubChem CID 142458606) has the molecular formula C29H33F3NO4P and a molecular weight of 547.55 g/mol. Its IUPAC name is 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid.

Molecular Properties

Compound Name8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid
PubChem CID142458606
Molecular FormulaC29H33F3NO4P
Molecular Weight547.55 g/mol
Exact Mass547.21
IUPAC Name8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid
SMILESO=C(O)NCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33F3NO4P/c30-29(31,32)27(34)37-38(24-16-8-5-9-17-24,25-18-10-6-11-19-25,26-20-12-7-13-21-26)23-15-4-2-1-3-14-22-33-28(35)36/h5-13,16-21,33H,1-4,14-15,22-23H2,(H,35,36)
InChIKeyQIDDFBKTKKDDEQ-UHFFFAOYSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]hexylcarbamic acid
CID 142458590
10-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]decylcarbamic acid
CID 142458592
[10-(Hydroxycarbamoylcarbamoylamino)decyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 164601062
Triphenyl-[10-[(2,2,2-trifluoroacetyl)oxycarbamoylcarbamoylamino]decyl]phosphanium
CID 174155062
10-(Hydroxycarbamoylcarbamoylamino)decyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 174198235
[3-[(2-Aminoacetyl)amino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 140698653
[6-Aminohexyl(triphenyl)-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 172230470
7-(Carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
1-(Carboxyamino)heptyl-triphenylphosphanium;hydrobromide
CID 135362751
7-[Bromo(triphenyl)-lambda5-phosphanyl]heptylcarbamic acid
CID 142458591
8-[Bromo(triphenyl)-lambda5-phosphanyl]octylcarbamic acid
CID 142458597
6-[Bromo(triphenyl)-lambda5-phosphanyl]hexylcarbamic acid
CID 142458598

Frequently Asked Questions

What is the IUPAC name of 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid?
The IUPAC name of 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid (CID 142458606) is 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid.
What is the SMILES notation for 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid?
The canonical SMILES for 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid is O=C(O)NCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid?
The InChIKey is QIDDFBKTKKDDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3NO4P/c30-29(31,32)27(34)37-38(24-16-8-5-9-17-24,25-18-10-6-11-19-25,26-20-12-7-13-21-26)23-15-4-2-1-3-14-22-33-28(35)36/h5-13,16-21,33H,1-4,14-15,22-23H2,(H,35,36).
What are the key properties of 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid?
8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid has a molecular weight of 547.55 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]octylcarbamic acid is sourced from PubChem (CID 142458606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).