bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane

C20H22FN8O4P — CID 141106126

IUPACbis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane
SMILESFP(OC1CCCN1Oc1cccc2n[nH]nc12)OC1CCCN1Oc1cccc2n[nH]nc12
InChIInChI=1S/C20H22FN8O4P/c21-34(32-17-9-3-11-28(17)30-15-7-1-5-13-19(15)24-26-22-13)33-18-10-4-12-29(18)31-16-8-2-6-14-20(16)25-27-23-14/h1-2,5-8,17-18H,3-4,9-12H2,(H,22,24,26)(H,23,25,27)
InChIKeyBGGYAOSZKRXXSX-UHFFFAOYSA-N
MW488.42 g/mol
LogP3.59
Rot. Bonds8

About bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane

bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane (PubChem CID 141106126) has the molecular formula C20H22FN8O4P and a molecular weight of 488.42 g/mol. Its IUPAC name is bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane.

Molecular Properties

Compound Namebis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane
PubChem CID141106126
Molecular FormulaC20H22FN8O4P
Molecular Weight488.42 g/mol
Exact Mass488.15
IUPAC Namebis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane
SMILESFP(OC1CCCN1Oc1cccc2n[nH]nc12)OC1CCCN1Oc1cccc2n[nH]nc12
InChIInChI=1S/C20H22FN8O4P/c21-34(32-17-9-3-11-28(17)30-15-7-1-5-13-19(15)24-26-22-13)33-18-10-4-12-29(18)31-16-8-2-6-14-20(16)25-27-23-14/h1-2,5-8,17-18H,3-4,9-12H2,(H,22,24,26)(H,23,25,27)
InChIKeyBGGYAOSZKRXXSX-UHFFFAOYSA-N
XLogP3.59
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane?
The IUPAC name of bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane (CID 141106126) is bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane.
What is the SMILES notation for bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane?
The canonical SMILES for bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane is FP(OC1CCCN1Oc1cccc2n[nH]nc12)OC1CCCN1Oc1cccc2n[nH]nc12.
What is the InChIKey of bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane?
The InChIKey is BGGYAOSZKRXXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN8O4P/c21-34(32-17-9-3-11-28(17)30-15-7-1-5-13-19(15)24-26-22-13)33-18-10-4-12-29(18)31-16-8-2-6-14-20(16)25-27-23-14/h1-2,5-8,17-18H,3-4,9-12H2,(H,22,24,26)(H,23,25,27).
What are the key properties of bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane?
bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane has a molecular weight of 488.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(2H-benzotriazol-4-yloxy)pyrrolidin-2-yl]oxy]-fluorophosphane is sourced from PubChem (CID 141106126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).