[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene

C18H14F9O3P — CID 91500438

IUPAC[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
SMILESO=P(CC(F)(F)F)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H14F9O3P/c19-16(20,21)11-31(28,29-14(17(22,23)24)12-7-3-1-4-8-12)30-15(18(25,26)27)13-9-5-2-6-10-13/h1-10,14-15H,11H2
InChIKeyDSNTVAHHSFTXGH-UHFFFAOYSA-N
MW480.26 g/mol
LogP7.38
Rot. Bonds7

About [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene

[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene (PubChem CID 91500438) has the molecular formula C18H14F9O3P and a molecular weight of 480.26 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
PubChem CID91500438
Molecular FormulaC18H14F9O3P
Molecular Weight480.26 g/mol
Exact Mass480.05
IUPAC Name[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
SMILESO=P(CC(F)(F)F)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H14F9O3P/c19-16(20,21)11-31(28,29-14(17(22,23)24)12-7-3-1-4-8-12)30-15(18(25,26)27)13-9-5-2-6-10-13/h1-10,14-15H,11H2
InChIKeyDSNTVAHHSFTXGH-UHFFFAOYSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.26
LogP ≤ 57.38
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 [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene?
The IUPAC name of [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene (CID 91500438) is [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene.
What is the SMILES notation for [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene?
The canonical SMILES for [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene is O=P(CC(F)(F)F)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene?
The InChIKey is DSNTVAHHSFTXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9O3P/c19-16(20,21)11-31(28,29-14(17(22,23)24)12-7-3-1-4-8-12)30-15(18(25,26)27)13-9-5-2-6-10-13/h1-10,14-15H,11H2.
What are the key properties of [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene?
[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene has a molecular weight of 480.26 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene is sourced from PubChem (CID 91500438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).