1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene

C15H22F3O3P — CID 171093081

IUPAC1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(CC(C)(C)c1ccc(C(F)(F)F)cc1)OCC
InChIInChI=1S/C15H22F3O3P/c1-5-20-22(19,21-6-2)11-14(3,4)12-7-9-13(10-8-12)15(16,17)18/h7-10H,5-6,11H2,1-4H3
InChIKeyHEPUDASWNAPRHU-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.25
Rot. Bonds7

About 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene

1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 171093081) has the molecular formula C15H22F3O3P and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID171093081
Molecular FormulaC15H22F3O3P
Molecular Weight338.31 g/mol
Exact Mass338.13
IUPAC Name1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(CC(C)(C)c1ccc(C(F)(F)F)cc1)OCC
InChIInChI=1S/C15H22F3O3P/c1-5-20-22(19,21-6-2)11-14(3,4)12-7-9-13(10-8-12)15(16,17)18/h7-10H,5-6,11H2,1-4H3
InChIKeyHEPUDASWNAPRHU-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene
CID 21054122
(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056
2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
CID 54753286
N-(diethoxyphosphorylmethyl)-1-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]methanimine
CID 76701477
diethoxy-sulfanylidene-[4-(trifluoromethyl)phenoxy]-λ5-phosphane
CID 15582593
2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
CID 166609883
(2-tert-butylperoxy-1-diethoxyphosphorylpropan-2-yl)benzene
CID 154712033
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
CID 166609975
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
(R)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine
CID 171192268
(S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine
CID 171191850
5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 102290576

Frequently Asked Questions

What is the IUPAC name of 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene (CID 171093081) is 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene is CCOP(=O)(CC(C)(C)c1ccc(C(F)(F)F)cc1)OCC.
What is the InChIKey of 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is HEPUDASWNAPRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3O3P/c1-5-20-22(19,21-6-2)11-14(3,4)12-7-9-13(10-8-12)15(16,17)18/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene?
1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 338.31 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171093081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).