tert-butyl 4,4-difluoro-5-hydroxypentanoate

C9H16F2O3 — CID 134481316

IUPACtert-butyl 4,4-difluoro-5-hydroxypentanoate
SMILESCC(C)(C)OC(=O)CCC(F)(F)CO
InChIInChI=1S/C9H16F2O3/c1-8(2,3)14-7(13)4-5-9(10,11)6-12/h12H,4-6H2,1-3H3
InChIKeyXDAXPOYRANQCEN-UHFFFAOYSA-N
MW210.22 g/mol
LogP1.74
Rot. Bonds4

About tert-butyl 4,4-difluoro-5-hydroxypentanoate

tert-butyl 4,4-difluoro-5-hydroxypentanoate (PubChem CID 134481316) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-5-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-5-hydroxypentanoate
PubChem CID134481316
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Nametert-butyl 4,4-difluoro-5-hydroxypentanoate
SMILESCC(C)(C)OC(=O)CCC(F)(F)CO
InChIInChI=1S/C9H16F2O3/c1-8(2,3)14-7(13)4-5-9(10,11)6-12/h12H,4-6H2,1-3H3
InChIKeyXDAXPOYRANQCEN-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-5-hydroxypentanoate?
The IUPAC name of tert-butyl 4,4-difluoro-5-hydroxypentanoate (CID 134481316) is tert-butyl 4,4-difluoro-5-hydroxypentanoate.
What is the SMILES notation for tert-butyl 4,4-difluoro-5-hydroxypentanoate?
The canonical SMILES for tert-butyl 4,4-difluoro-5-hydroxypentanoate is CC(C)(C)OC(=O)CCC(F)(F)CO.
What is the InChIKey of tert-butyl 4,4-difluoro-5-hydroxypentanoate?
The InChIKey is XDAXPOYRANQCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3/c1-8(2,3)14-7(13)4-5-9(10,11)6-12/h12H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-5-hydroxypentanoate?
tert-butyl 4,4-difluoro-5-hydroxypentanoate has a molecular weight of 210.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-5-hydroxypentanoate is sourced from PubChem (CID 134481316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).