1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene

C15H20F5O3P — CID 132579069

IUPAC1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(CCCC(F)(F)c1ccc(C(F)(F)F)cc1)OCC
InChIInChI=1S/C15H20F5O3P/c1-3-22-24(21,23-4-2)11-5-10-14(16,17)12-6-8-13(9-7-12)15(18,19)20/h6-9H,3-5,10-11H2,1-2H3
InChIKeyOWQXGDSGCRYPST-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.84
Rot. Bonds9

About 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene

1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene (PubChem CID 132579069) has the molecular formula C15H20F5O3P and a molecular weight of 374.29 g/mol. Its IUPAC name is 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene
PubChem CID132579069
Molecular FormulaC15H20F5O3P
Molecular Weight374.29 g/mol
Exact Mass374.11
IUPAC Name1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(CCCC(F)(F)c1ccc(C(F)(F)F)cc1)OCC
InChIInChI=1S/C15H20F5O3P/c1-3-22-24(21,23-4-2)11-5-10-14(16,17)12-6-8-13(9-7-12)15(18,19)20/h6-9H,3-5,10-11H2,1-2H3
InChIKeyOWQXGDSGCRYPST-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene (CID 132579069) is 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene is CCOP(=O)(CCCC(F)(F)c1ccc(C(F)(F)F)cc1)OCC.
What is the InChIKey of 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene?
The InChIKey is OWQXGDSGCRYPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5O3P/c1-3-22-24(21,23-4-2)11-5-10-14(16,17)12-6-8-13(9-7-12)15(18,19)20/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene?
1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene has a molecular weight of 374.29 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diethoxyphosphoryl-1,1-difluorobutyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 132579069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).