2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile

C9H13F3NO4P — CID 100960610

IUPAC2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile
SMILESCCOP(=O)(OCC)C(C)(C#N)C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3NO4P/c1-4-16-18(15,17-5-2)8(3,6-13)7(14)9(10,11)12/h4-5H2,1-3H3
InChIKeyXCAQJGZSKZGWBR-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.67
Rot. Bonds6

About 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile

2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile (PubChem CID 100960610) has the molecular formula C9H13F3NO4P and a molecular weight of 287.17 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile
PubChem CID100960610
Molecular FormulaC9H13F3NO4P
Molecular Weight287.17 g/mol
Exact Mass287.05
IUPAC Name2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile
SMILESCCOP(=O)(OCC)C(C)(C#N)C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3NO4P/c1-4-16-18(15,17-5-2)8(3,6-13)7(14)9(10,11)12/h4-5H2,1-3H3
InChIKeyXCAQJGZSKZGWBR-UHFFFAOYSA-N
XLogP2.67
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
methyl 2-[diethoxyphosphoryl(difluoro)methyl]prop-2-enoate
CID 10778546
2-diethoxyphosphoryl-2-[ethoxy(methyl)phosphoryl]propane
CID 21197647
2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
CID 14268059
4,4-bis(diethoxyphosphoryl)heptanedinitrile
CID 15811799
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide
CID 5324044
2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile
CID 139831281
(4R)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510059
(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510058

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile (CID 100960610) is 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile is CCOP(=O)(OCC)C(C)(C#N)C(=O)C(F)(F)F.
What is the InChIKey of 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile?
The InChIKey is XCAQJGZSKZGWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3NO4P/c1-4-16-18(15,17-5-2)8(3,6-13)7(14)9(10,11)12/h4-5H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile?
2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile has a molecular weight of 287.17 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 100960610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).