3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile

C6H8FN2O3P — CID 171785503

IUPAC3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile
SMILESN#CCCOP(=O)(F)OCCC#N
InChIInChI=1S/C6H8FN2O3P/c7-13(10,11-5-1-3-8)12-6-2-4-9/h1-2,5-6H2
InChIKeyYSGQSGRMQHUMDM-UHFFFAOYSA-N
MW206.11 g/mol
LogP1.92
Rot. Bonds6

About 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile

3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile (PubChem CID 171785503) has the molecular formula C6H8FN2O3P and a molecular weight of 206.11 g/mol. Its IUPAC name is 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile
PubChem CID171785503
Molecular FormulaC6H8FN2O3P
Molecular Weight206.11 g/mol
Exact Mass206.03
IUPAC Name3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile
SMILESN#CCCOP(=O)(F)OCCC#N
InChIInChI=1S/C6H8FN2O3P/c7-13(10,11-5-1-3-8)12-6-2-4-9/h1-2,5-6H2
InChIKeyYSGQSGRMQHUMDM-UHFFFAOYSA-N
XLogP1.92
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile?
The IUPAC name of 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile (CID 171785503) is 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile.
What is the SMILES notation for 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile?
The canonical SMILES for 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile is N#CCCOP(=O)(F)OCCC#N.
What is the InChIKey of 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile?
The InChIKey is YSGQSGRMQHUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN2O3P/c7-13(10,11-5-1-3-8)12-6-2-4-9/h1-2,5-6H2.
What are the key properties of 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile?
3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile has a molecular weight of 206.11 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethoxy(fluoro)phosphoryl]oxypropanenitrile is sourced from PubChem (CID 171785503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).