[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate

C17H22F3O5P — CID 171535153

IUPAC[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1)OCC
InChIInChI=1S/C17H22F3O5P/c1-3-23-26(22,24-4-2)12-15(21)25-16(10-5-11-16)13-6-8-14(9-7-13)17(18,19)20/h6-9H,3-5,10-12H2,1-2H3
InChIKeyQSXDDDQASLQJMA-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.89
Rot. Bonds8

About [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate

[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate (PubChem CID 171535153) has the molecular formula C17H22F3O5P and a molecular weight of 394.33 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate
PubChem CID171535153
Molecular FormulaC17H22F3O5P
Molecular Weight394.33 g/mol
Exact Mass394.12
IUPAC Name[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1)OCC
InChIInChI=1S/C17H22F3O5P/c1-3-23-26(22,24-4-2)12-15(21)25-16(10-5-11-16)13-6-8-14(9-7-13)17(18,19)20/h6-9H,3-5,10-12H2,1-2H3
InChIKeyQSXDDDQASLQJMA-UHFFFAOYSA-N
XLogP4.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate?
The IUPAC name of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate (CID 171535153) is [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate.
What is the SMILES notation for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate?
The canonical SMILES for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1)OCC.
What is the InChIKey of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate?
The InChIKey is QSXDDDQASLQJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3O5P/c1-3-23-26(22,24-4-2)12-15(21)25-16(10-5-11-16)13-6-8-14(9-7-13)17(18,19)20/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate?
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate has a molecular weight of 394.33 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-diethoxyphosphorylacetate is sourced from PubChem (CID 171535153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).