1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene

C14H17F6O3P — CID 71662815

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1
InChIInChI=1S/C14H17F6O3P/c1-12(2,3)10-4-6-11(7-5-10)24(21,22-8-13(15,16)17)23-9-14(18,19)20/h4-7H,8-9H2,1-3H3
InChIKeyQSIULQQJLSGEPZ-UHFFFAOYSA-N
MW378.25 g/mol
LogP4.96
Rot. Bonds5

About 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene (PubChem CID 71662815) has the molecular formula C14H17F6O3P and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene
PubChem CID71662815
Molecular FormulaC14H17F6O3P
Molecular Weight378.25 g/mol
Exact Mass378.08
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1
InChIInChI=1S/C14H17F6O3P/c1-12(2,3)10-4-6-11(7-5-10)24(21,22-8-13(15,16)17)23-9-14(18,19)20/h4-7H,8-9H2,1-3H3
InChIKeyQSIULQQJLSGEPZ-UHFFFAOYSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene (CID 71662815) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene is CC(C)(C)c1ccc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene?
The InChIKey is QSIULQQJLSGEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6O3P/c1-12(2,3)10-4-6-11(7-5-10)24(21,22-8-13(15,16)17)23-9-14(18,19)20/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene has a molecular weight of 378.25 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-4-tert-butylbenzene is sourced from PubChem (CID 71662815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).