1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol

C12H12F14O3 — CID 142737839

IUPAC1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
SMILESOC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F14O3/c13-7(14,9(17,18)10(19,20)12(24,25)26)1-2-28-3-6(27)4-29-5-8(15,16)11(21,22)23/h6,27H,1-5H2
InChIKeyPWTMMQYTSBMDCF-UHFFFAOYSA-N
MW470.20 g/mol
LogP4.44
Rot. Bonds11

About 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol

1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol (PubChem CID 142737839) has the molecular formula C12H12F14O3 and a molecular weight of 470.20 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
PubChem CID142737839
Molecular FormulaC12H12F14O3
Molecular Weight470.20 g/mol
Exact Mass470.06
IUPAC Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
SMILESOC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F14O3/c13-7(14,9(17,18)10(19,20)12(24,25)26)1-2-28-3-6(27)4-29-5-8(15,16)11(21,22)23/h6,27H,1-5H2
InChIKeyPWTMMQYTSBMDCF-UHFFFAOYSA-N
XLogP4.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.20
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol with MolForge

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Related Compounds

1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737837
1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
CID 98454538
1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol
CID 142737821
4,4,5,5,6,6,7,7,7-nonafluoro-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-ol
CID 175898176
1,3-bis(3,3,4,4,5,5,6,6,7,7-decafluoroheptoxy)propan-2-ol;butane
CID 172565136
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
CID 95757053
1-(3,3,4,4,5,5,5-heptafluoropentoxy)butane-2,3-diol
CID 175008468
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4,4-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)decan-2-ol
CID 172565177
1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol
CID 172565018
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propan-2-ol
CID 14693074
1-[2-[2-[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propoxy]ethoxy]ethoxy]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propan-2-ol
CID 11468798

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol (CID 142737839) is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol is OC(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol?
The InChIKey is PWTMMQYTSBMDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F14O3/c13-7(14,9(17,18)10(19,20)12(24,25)26)1-2-28-3-6(27)4-29-5-8(15,16)11(21,22)23/h6,27H,1-5H2.
What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol?
1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol has a molecular weight of 470.20 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol is sourced from PubChem (CID 142737839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).