2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol

C15H23F9O3 — CID 90321046

IUPAC2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol
SMILESCCC(C)(F)C(F)(F)OC(C)(C)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CO
InChIInChI=1S/C15H23F9O3/c1-7-11(6,16)14(21,22)27-10(4,5)13(19,20)15(23,24)26-9(2,3)12(17,18)8-25/h25H,7-8H2,1-6H3
InChIKeyPGUQFSXWPMAFLY-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.16
Rot. Bonds10

About 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol

2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol (PubChem CID 90321046) has the molecular formula C15H23F9O3 and a molecular weight of 422.33 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol
PubChem CID90321046
Molecular FormulaC15H23F9O3
Molecular Weight422.33 g/mol
Exact Mass422.15
IUPAC Name2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol
SMILESCCC(C)(F)C(F)(F)OC(C)(C)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CO
InChIInChI=1S/C15H23F9O3/c1-7-11(6,16)14(21,22)27-10(4,5)13(19,20)15(23,24)26-9(2,3)12(17,18)8-25/h25H,7-8H2,1-6H3
InChIKeyPGUQFSXWPMAFLY-UHFFFAOYSA-N
XLogP5.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol?
The IUPAC name of 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol (CID 90321046) is 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol?
The canonical SMILES for 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol is CCC(C)(F)C(F)(F)OC(C)(C)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol?
The InChIKey is PGUQFSXWPMAFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F9O3/c1-7-11(6,16)14(21,22)27-10(4,5)13(19,20)15(23,24)26-9(2,3)12(17,18)8-25/h25H,7-8H2,1-6H3.
What are the key properties of 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol?
2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol has a molecular weight of 422.33 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-3-[1,1,2,2-tetrafluoro-3-methyl-3-(1,1,2-trifluoro-2-methylbutoxy)butoxy]butan-1-ol is sourced from PubChem (CID 90321046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).