diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate

C17H22F3O4P — CID 122209289

IUPACdiethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate
SMILESCCOP(=O)(OCC)OC1=CC(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C17H22F3O4P/c1-3-22-25(21,23-4-2)24-16-7-5-6-14(12-16)13-8-10-15(11-9-13)17(18,19)20/h8-12,14H,3-7H2,1-2H3
InChIKeyZLDQEXGXJHHBNH-UHFFFAOYSA-N
MW378.33 g/mol
LogP6.05
Rot. Bonds7

About diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate

diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate (PubChem CID 122209289) has the molecular formula C17H22F3O4P and a molecular weight of 378.33 g/mol. Its IUPAC name is diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate.

Molecular Properties

Compound Namediethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate
PubChem CID122209289
Molecular FormulaC17H22F3O4P
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC Namediethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate
SMILESCCOP(=O)(OCC)OC1=CC(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C17H22F3O4P/c1-3-22-25(21,23-4-2)24-16-7-5-6-14(12-16)13-8-10-15(11-9-13)17(18,19)20/h8-12,14H,3-7H2,1-2H3
InChIKeyZLDQEXGXJHHBNH-UHFFFAOYSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate?
The IUPAC name of diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate (CID 122209289) is diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate.
What is the SMILES notation for diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate?
The canonical SMILES for diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate is CCOP(=O)(OCC)OC1=CC(c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate?
The InChIKey is ZLDQEXGXJHHBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3O4P/c1-3-22-25(21,23-4-2)24-16-7-5-6-14(12-16)13-8-10-15(11-9-13)17(18,19)20/h8-12,14H,3-7H2,1-2H3.
What are the key properties of diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate?
diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate has a molecular weight of 378.33 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [3-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] phosphate is sourced from PubChem (CID 122209289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).