2-cyanoethyl difluoro phosphite

C3H4F2NO3P — CID 155355940

IUPAC2-cyanoethyl difluoro phosphite
SMILESN#CCCOP(OF)OF
InChIInChI=1S/C3H4F2NO3P/c4-8-10(9-5)7-3-1-2-6/h1,3H2
InChIKeyVNBYCQDNIYTBLQ-UHFFFAOYSA-N
MW171.04 g/mol
LogP1.95
Rot. Bonds5

About 2-cyanoethyl difluoro phosphite

2-cyanoethyl difluoro phosphite (PubChem CID 155355940) has the molecular formula C3H4F2NO3P and a molecular weight of 171.04 g/mol. Its IUPAC name is 2-cyanoethyl difluoro phosphite.

Molecular Properties

Compound Name2-cyanoethyl difluoro phosphite
PubChem CID155355940
Molecular FormulaC3H4F2NO3P
Molecular Weight171.04 g/mol
Exact Mass170.99
IUPAC Name2-cyanoethyl difluoro phosphite
SMILESN#CCCOP(OF)OF
InChIInChI=1S/C3H4F2NO3P/c4-8-10(9-5)7-3-1-2-6/h1,3H2
InChIKeyVNBYCQDNIYTBLQ-UHFFFAOYSA-N
XLogP1.95
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.04
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-cyanoethyl difluoro phosphite?
The IUPAC name of 2-cyanoethyl difluoro phosphite (CID 155355940) is 2-cyanoethyl difluoro phosphite.
What is the SMILES notation for 2-cyanoethyl difluoro phosphite?
The canonical SMILES for 2-cyanoethyl difluoro phosphite is N#CCCOP(OF)OF.
What is the InChIKey of 2-cyanoethyl difluoro phosphite?
The InChIKey is VNBYCQDNIYTBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2NO3P/c4-8-10(9-5)7-3-1-2-6/h1,3H2.
What are the key properties of 2-cyanoethyl difluoro phosphite?
2-cyanoethyl difluoro phosphite has a molecular weight of 171.04 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl difluoro phosphite is sourced from PubChem (CID 155355940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).