2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile

C19H16F7N2O3P — CID 151973157

IUPAC2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile
SMILESN#CCN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C19H16F7N2O3P/c20-17(21,13-18(22,23)24)19(25,26)28(12-11-27)14-32(29,30-15-7-3-1-4-8-15)31-16-9-5-2-6-10-16/h1-10H,12-14H2
InChIKeyUBCHQROGWPDKRB-UHFFFAOYSA-N
MW484.31 g/mol
LogP6.30
Rot. Bonds10

About 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile

2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile (PubChem CID 151973157) has the molecular formula C19H16F7N2O3P and a molecular weight of 484.31 g/mol. Its IUPAC name is 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile
PubChem CID151973157
Molecular FormulaC19H16F7N2O3P
Molecular Weight484.31 g/mol
Exact Mass484.08
IUPAC Name2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile
SMILESN#CCN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C19H16F7N2O3P/c20-17(21,13-18(22,23)24)19(25,26)28(12-11-27)14-32(29,30-15-7-3-1-4-8-15)31-16-9-5-2-6-10-16/h1-10H,12-14H2
InChIKeyUBCHQROGWPDKRB-UHFFFAOYSA-N
XLogP6.30
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile?
The IUPAC name of 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile (CID 151973157) is 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile.
What is the SMILES notation for 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile?
The canonical SMILES for 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile is N#CCN(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile?
The InChIKey is UBCHQROGWPDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7N2O3P/c20-17(21,13-18(22,23)24)19(25,26)28(12-11-27)14-32(29,30-15-7-3-1-4-8-15)31-16-9-5-2-6-10-16/h1-10H,12-14H2.
What are the key properties of 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile?
2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile has a molecular weight of 484.31 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diphenoxyphosphorylmethyl(1,1,2,2,4,4,4-heptafluorobutyl)amino]acetonitrile is sourced from PubChem (CID 151973157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).