5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene

C16H18F3O3PS — CID 58020588

IUPAC5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene
SMILESCCOP(=O)(Cc1cc(-c2ccccc2)c(C(F)(F)F)s1)OCC
InChIInChI=1S/C16H18F3O3PS/c1-3-21-23(20,22-4-2)11-13-10-14(12-8-6-5-7-9-12)15(24-13)16(17,18)19/h5-10H,3-4,11H2,1-2H3
InChIKeyKTARODNTOUAJIR-UHFFFAOYSA-N
MW378.35 g/mol
LogP6.20
Rot. Bonds7

About 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene

5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene (PubChem CID 58020588) has the molecular formula C16H18F3O3PS and a molecular weight of 378.35 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene
PubChem CID58020588
Molecular FormulaC16H18F3O3PS
Molecular Weight378.35 g/mol
Exact Mass378.07
IUPAC Name5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene
SMILESCCOP(=O)(Cc1cc(-c2ccccc2)c(C(F)(F)F)s1)OCC
InChIInChI=1S/C16H18F3O3PS/c1-3-21-23(20,22-4-2)11-13-10-14(12-8-6-5-7-9-12)15(24-13)16(17,18)19/h5-10H,3-4,11H2,1-2H3
InChIKeyKTARODNTOUAJIR-UHFFFAOYSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.35
LogP ≤ 56.20
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 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene?
The IUPAC name of 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene (CID 58020588) is 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene.
What is the SMILES notation for 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene?
The canonical SMILES for 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene is CCOP(=O)(Cc1cc(-c2ccccc2)c(C(F)(F)F)s1)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene?
The InChIKey is KTARODNTOUAJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3O3PS/c1-3-21-23(20,22-4-2)11-13-10-14(12-8-6-5-7-9-12)15(24-13)16(17,18)19/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene?
5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene has a molecular weight of 378.35 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene is sourced from PubChem (CID 58020588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).