3-difluorophosphanyloxypropanenitrile

C3H4F2NOP — CID 57484054

IUPAC3-difluorophosphanyloxypropanenitrile
SMILESN#CCCOP(F)F
InChIInChI=1S/C3H4F2NOP/c4-8(5)7-3-1-2-6/h1,3H2
InChIKeyKOIKXINWIVHPTP-UHFFFAOYSA-N
MW139.04 g/mol
LogP2.08
Rot. Bonds3

About 3-difluorophosphanyloxypropanenitrile

3-difluorophosphanyloxypropanenitrile (PubChem CID 57484054) has the molecular formula C3H4F2NOP and a molecular weight of 139.04 g/mol. Its IUPAC name is 3-difluorophosphanyloxypropanenitrile.

Molecular Properties

Compound Name3-difluorophosphanyloxypropanenitrile
PubChem CID57484054
Molecular FormulaC3H4F2NOP
Molecular Weight139.04 g/mol
Exact Mass139.00
IUPAC Name3-difluorophosphanyloxypropanenitrile
SMILESN#CCCOP(F)F
InChIInChI=1S/C3H4F2NOP/c4-8(5)7-3-1-2-6/h1,3H2
InChIKeyKOIKXINWIVHPTP-UHFFFAOYSA-N
XLogP2.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.04
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-difluorophosphanyloxypropanenitrile?
The IUPAC name of 3-difluorophosphanyloxypropanenitrile (CID 57484054) is 3-difluorophosphanyloxypropanenitrile.
What is the SMILES notation for 3-difluorophosphanyloxypropanenitrile?
The canonical SMILES for 3-difluorophosphanyloxypropanenitrile is N#CCCOP(F)F.
What is the InChIKey of 3-difluorophosphanyloxypropanenitrile?
The InChIKey is KOIKXINWIVHPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2NOP/c4-8(5)7-3-1-2-6/h1,3H2.
What are the key properties of 3-difluorophosphanyloxypropanenitrile?
3-difluorophosphanyloxypropanenitrile has a molecular weight of 139.04 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-difluorophosphanyloxypropanenitrile is sourced from PubChem (CID 57484054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).