2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene

C12H16Cl2F3O2PS — CID 121480713

IUPAC2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene
SMILESO=P(Cl)(Cl)OCCCc1ccc(CCCCC(F)(F)F)s1
InChIInChI=1S/C12H16Cl2F3O2PS/c13-20(14,18)19-9-3-5-11-7-6-10(21-11)4-1-2-8-12(15,16)17/h6-7H,1-5,8-9H2
InChIKeyPKAALKWTUITCLN-UHFFFAOYSA-N
MW383.20 g/mol
LogP6.56
Rot. Bonds9

About 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene

2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene (PubChem CID 121480713) has the molecular formula C12H16Cl2F3O2PS and a molecular weight of 383.20 g/mol. Its IUPAC name is 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene.

Molecular Properties

Compound Name2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene
PubChem CID121480713
Molecular FormulaC12H16Cl2F3O2PS
Molecular Weight383.20 g/mol
Exact Mass381.99
IUPAC Name2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene
SMILESO=P(Cl)(Cl)OCCCc1ccc(CCCCC(F)(F)F)s1
InChIInChI=1S/C12H16Cl2F3O2PS/c13-20(14,18)19-9-3-5-11-7-6-10(21-11)4-1-2-8-12(15,16)17/h6-7H,1-5,8-9H2
InChIKeyPKAALKWTUITCLN-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.20
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene?
The IUPAC name of 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene (CID 121480713) is 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene.
What is the SMILES notation for 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene?
The canonical SMILES for 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene is O=P(Cl)(Cl)OCCCc1ccc(CCCCC(F)(F)F)s1.
What is the InChIKey of 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene?
The InChIKey is PKAALKWTUITCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2F3O2PS/c13-20(14,18)19-9-3-5-11-7-6-10(21-11)4-1-2-8-12(15,16)17/h6-7H,1-5,8-9H2.
What are the key properties of 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene?
2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene has a molecular weight of 383.20 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dichlorophosphoryloxypropyl)-5-(5,5,5-trifluoropentyl)thiophene is sourced from PubChem (CID 121480713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).