3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

C12H13F11O3 — CID 87172831

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCC(C)C(O)C(F)(F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F11O3/c1-5(2)6(24)9(15,16)7(25)26-4-3-8(13,14)10(17,18)11(19,20)12(21,22)23/h5-6,24H,3-4H2,1-2H3
InChIKeyBFMMVADDYVCWBU-UHFFFAOYSA-N
MW414.21 g/mol
LogP4.04
Rot. Bonds8

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (PubChem CID 87172831) has the molecular formula C12H13F11O3 and a molecular weight of 414.21 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
PubChem CID87172831
Molecular FormulaC12H13F11O3
Molecular Weight414.21 g/mol
Exact Mass414.07
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate
SMILESCC(C)C(O)C(F)(F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F11O3/c1-5(2)6(24)9(15,16)7(25)26-4-3-8(13,14)10(17,18)11(19,20)12(21,22)23/h5-6,24H,3-4H2,1-2H3
InChIKeyBFMMVADDYVCWBU-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.21
LogP ≤ 54.04
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 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate (CID 87172831) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate is CC(C)C(O)C(F)(F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
The InChIKey is BFMMVADDYVCWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F11O3/c1-5(2)6(24)9(15,16)7(25)26-4-3-8(13,14)10(17,18)11(19,20)12(21,22)23/h5-6,24H,3-4H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate has a molecular weight of 414.21 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-difluoro-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 87172831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).