3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C10H5F15O3 — CID 88941429

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F15O3/c11-4(12,6(13,14)7(15,16)10(23,24)25)1-2-28-3(26)5(27,8(17,18)19)9(20,21)22/h27H,1-2H2
InChIKeyBWKAQQBECOYBTN-UHFFFAOYSA-N
MW458.12 g/mol
LogP4.24
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 88941429) has the molecular formula C10H5F15O3 and a molecular weight of 458.12 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID88941429
Molecular FormulaC10H5F15O3
Molecular Weight458.12 g/mol
Exact Mass458.00
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F15O3/c11-4(12,6(13,14)7(15,16)10(23,24)25)1-2-28-3(26)5(27,8(17,18)19)9(20,21)22/h27H,1-2H2
InChIKeyBWKAQQBECOYBTN-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.12
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate with MolForge

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Related Compounds

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3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
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3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
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3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
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CID 88902065
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
CID 90945500
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 88941429) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is BWKAQQBECOYBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F15O3/c11-4(12,6(13,14)7(15,16)10(23,24)25)1-2-28-3(26)5(27,8(17,18)19)9(20,21)22/h27H,1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 458.12 g/mol, XLogP of 4.24, 6 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 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 88941429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).