[3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane

C18H25F6O2P — CID 118057326

IUPAC[3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane
SMILESCC(C)(C)P(c1cc(OC(F)(F)CF)cc(OC(F)(F)CF)c1)C(C)(C)C
InChIInChI=1S/C18H25F6O2P/c1-15(2,3)27(16(4,5)6)14-8-12(25-17(21,22)10-19)7-13(9-14)26-18(23,24)11-20/h7-9H,10-11H2,1-6H3
InChIKeyIAAJNKFUVAEWML-UHFFFAOYSA-N
MW418.36 g/mol
LogP6.27
Rot. Bonds7

About [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane

[3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane (PubChem CID 118057326) has the molecular formula C18H25F6O2P and a molecular weight of 418.36 g/mol. Its IUPAC name is [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane.

Molecular Properties

Compound Name[3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane
PubChem CID118057326
Molecular FormulaC18H25F6O2P
Molecular Weight418.36 g/mol
Exact Mass418.15
IUPAC Name[3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane
SMILESCC(C)(C)P(c1cc(OC(F)(F)CF)cc(OC(F)(F)CF)c1)C(C)(C)C
InChIInChI=1S/C18H25F6O2P/c1-15(2,3)27(16(4,5)6)14-8-12(25-17(21,22)10-19)7-13(9-14)26-18(23,24)11-20/h7-9H,10-11H2,1-6H3
InChIKeyIAAJNKFUVAEWML-UHFFFAOYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane?
The IUPAC name of [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane (CID 118057326) is [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane.
What is the SMILES notation for [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane?
The canonical SMILES for [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane is CC(C)(C)P(c1cc(OC(F)(F)CF)cc(OC(F)(F)CF)c1)C(C)(C)C.
What is the InChIKey of [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane?
The InChIKey is IAAJNKFUVAEWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F6O2P/c1-15(2,3)27(16(4,5)6)14-8-12(25-17(21,22)10-19)7-13(9-14)26-18(23,24)11-20/h7-9H,10-11H2,1-6H3.
What are the key properties of [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane?
[3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane has a molecular weight of 418.36 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,2-trifluoroethoxy)phenyl]-ditert-butylphosphane is sourced from PubChem (CID 118057326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).