1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate

C9H12F9O4P — CID 58040756

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC(C)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F9O4P/c1-4(2)20-23(19,21-5(3)7(10,11)12)22-6(8(13,14)15)9(16,17)18/h4-6H,1-3H3
InChIKeyMRULFNMFWSWCNX-UHFFFAOYSA-N
MW386.15 g/mol
LogP5.00
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate

1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate (PubChem CID 58040756) has the molecular formula C9H12F9O4P and a molecular weight of 386.15 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate
PubChem CID58040756
Molecular FormulaC9H12F9O4P
Molecular Weight386.15 g/mol
Exact Mass386.03
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC(C)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F9O4P/c1-4(2)20-23(19,21-5(3)7(10,11)12)22-6(8(13,14)15)9(16,17)18/h4-6H,1-3H3
InChIKeyMRULFNMFWSWCNX-UHFFFAOYSA-N
XLogP5.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 55.00
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 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate (CID 58040756) is 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate is CC(C)OP(=O)(OC(C)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate?
The InChIKey is MRULFNMFWSWCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F9O4P/c1-4(2)20-23(19,21-5(3)7(10,11)12)22-6(8(13,14)15)9(16,17)18/h4-6H,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate?
1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate has a molecular weight of 386.15 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl propan-2-yl 1,1,1-trifluoropropan-2-yl phosphate is sourced from PubChem (CID 58040756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).