10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid

C31H37F3NO4P — CID 142458592

IUPAC10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid
SMILESO=C(O)NCCCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37F3NO4P/c32-31(33,34)29(36)39-40(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-35-30(37)38/h7-15,18-23,35H,1-6,16-17,24-25H2,(H,37,38)
InChIKeyMCERYNTYBLSUSC-UHFFFAOYSA-N
MW575.61 g/mol
LogP6.93
Rot. Bonds15

About 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid

10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid (PubChem CID 142458592) has the molecular formula C31H37F3NO4P and a molecular weight of 575.61 g/mol. Its IUPAC name is 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid.

Molecular Properties

Compound Name10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid
PubChem CID142458592
Molecular FormulaC31H37F3NO4P
Molecular Weight575.61 g/mol
Exact Mass575.24
IUPAC Name10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid
SMILESO=C(O)NCCCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37F3NO4P/c32-31(33,34)29(36)39-40(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-35-30(37)38/h7-15,18-23,35H,1-6,16-17,24-25H2,(H,37,38)
InChIKeyMCERYNTYBLSUSC-UHFFFAOYSA-N
XLogP6.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 56.93
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
8-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]octylcarbamic acid
CID 142458606
[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 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid?
The IUPAC name of 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid (CID 142458592) is 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid.
What is the SMILES notation for 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid?
The canonical SMILES for 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid is O=C(O)NCCCCCCCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid?
The InChIKey is MCERYNTYBLSUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3NO4P/c32-31(33,34)29(36)39-40(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-35-30(37)38/h7-15,18-23,35H,1-6,16-17,24-25H2,(H,37,38).
What are the key properties of 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid?
10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid has a molecular weight of 575.61 g/mol, XLogP of 6.93, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[triphenyl-(2,2,2-trifluoroacetyl)oxy-λ5-phosphanyl]decylcarbamic acid is sourced from PubChem (CID 142458592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).