6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid

C27H29F3NO4P — CID 142458590

IUPAC6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29F3NO4P/c28-27(29,30)25(32)35-36(22-14-6-3-7-15-22,23-16-8-4-9-17-23,24-18-10-5-11-19-24)21-13-2-1-12-20-31-26(33)34/h3-11,14-19,31H,1-2,12-13,20-21H2,(H,33,34)
InChIKeyPHFACBIVTFIPIJ-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.36
Rot. Bonds11

About 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid

6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid (PubChem CID 142458590) has the molecular formula C27H29F3NO4P and a molecular weight of 519.50 g/mol. Its IUPAC name is 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid
PubChem CID142458590
Molecular FormulaC27H29F3NO4P
Molecular Weight519.50 g/mol
Exact Mass519.18
IUPAC Name6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29F3NO4P/c28-27(29,30)25(32)35-36(22-14-6-3-7-15-22,23-16-8-4-9-17-23,24-18-10-5-11-19-24)21-13-2-1-12-20-31-26(33)34/h3-11,14-19,31H,1-2,12-13,20-21H2,(H,33,34)
InChIKeyPHFACBIVTFIPIJ-UHFFFAOYSA-N
XLogP5.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.36
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-ammoniohexyl)triphenylphosphonium bromide TFA
CID 86685028
10-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]decylcarbamic acid
CID 142458592
8-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]octylcarbamic acid
CID 142458606
6-[Bromo(triphenyl)-lambda5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate
CID 156874555
[10-(Hydroxycarbamoylcarbamoylamino)decyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 164601062
6-Aminohexyl(triphenyl)phosphanium;2,2,2-trifluoroacetate;hydrobromide
CID 173973329
[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

Frequently Asked Questions

What is the IUPAC name of 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid?
The IUPAC name of 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid (CID 142458590) is 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid.
What is the SMILES notation for 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid?
The canonical SMILES for 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid is O=C(O)NCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid?
The InChIKey is PHFACBIVTFIPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3NO4P/c28-27(29,30)25(32)35-36(22-14-6-3-7-15-22,23-16-8-4-9-17-23,24-18-10-5-11-19-24)21-13-2-1-12-20-31-26(33)34/h3-11,14-19,31H,1-2,12-13,20-21H2,(H,33,34).
What are the key properties of 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid?
6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid has a molecular weight of 519.50 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]hexylcarbamic acid is sourced from PubChem (CID 142458590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).