2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile

C15H13F2N2O3P — CID 54198264

IUPAC2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile
SMILESN#CCNCP(=O)(Oc1ccc(F)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C15H13F2N2O3P/c16-12-1-5-14(6-2-12)21-23(20,11-19-10-9-18)22-15-7-3-13(17)4-8-15/h1-8,19H,10-11H2
InChIKeyPNJZBDHRYGRRKA-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.69
Rot. Bonds7

About 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile

2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile (PubChem CID 54198264) has the molecular formula C15H13F2N2O3P and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile.

Molecular Properties

Compound Name2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile
PubChem CID54198264
Molecular FormulaC15H13F2N2O3P
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Name2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile
SMILESN#CCNCP(=O)(Oc1ccc(F)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C15H13F2N2O3P/c16-12-1-5-14(6-2-12)21-23(20,11-19-10-9-18)22-15-7-3-13(17)4-8-15/h1-8,19H,10-11H2
InChIKeyPNJZBDHRYGRRKA-UHFFFAOYSA-N
XLogP3.69
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[(4-fluorophenoxy)-(2,2,2-trifluoroethyl)phosphoryl]oxybenzene
CID 87155191
(4-fluorophenyl) methyl hydrogen phosphate
CID 57282245
1-[amino-(4-fluorophenoxy)phosphoryl]oxy-4-fluorobenzene
CID 5304101
2-bis(4-methylphenoxy)phosphoryl-1-(4-fluorophenyl)ethanone
CID 175041045
1-diphenylphosphoryloxy-4-fluorobenzene
CID 23234465
N-cyano-2-(4-fluorophenoxy)acetamide
CID 79194261
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950
bis(4-fluorophenoxy)-imino-methyl-λ5-phosphane
CID 101464521
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
(4-methoxyphenyl) 2-(diphenoxyphosphorylmethylamino)ethanimidate;dihydrochloride
CID 88802616
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
CID 87979302
N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-4-fluorobenzamide
CID 9016760

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile?
The IUPAC name of 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile (CID 54198264) is 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile.
What is the SMILES notation for 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile?
The canonical SMILES for 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile is N#CCNCP(=O)(Oc1ccc(F)cc1)Oc1ccc(F)cc1.
What is the InChIKey of 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile?
The InChIKey is PNJZBDHRYGRRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N2O3P/c16-12-1-5-14(6-2-12)21-23(20,11-19-10-9-18)22-15-7-3-13(17)4-8-15/h1-8,19H,10-11H2.
What are the key properties of 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile?
2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile has a molecular weight of 338.25 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenoxy)phosphorylmethylamino]acetonitrile is sourced from PubChem (CID 54198264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).