(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol

C7H9F7O3 — CID 95757053

IUPAC(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
SMILESOC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F7O3/c8-5(9,3-17-2-4(16)1-15)6(10,11)7(12,13)14/h4,15-16H,1-3H2/t4-/m1/s1
InChIKeyPYNBSVWCXUUDTG-SCSAIBSYSA-N
MW274.13 g/mol
LogP1.19
Rot. Bonds6

About (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol

(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol (PubChem CID 95757053) has the molecular formula C7H9F7O3 and a molecular weight of 274.13 g/mol. Its IUPAC name is (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
PubChem CID95757053
Molecular FormulaC7H9F7O3
Molecular Weight274.13 g/mol
Exact Mass274.04
IUPAC Name(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
SMILESOC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F7O3/c8-5(9,3-17-2-4(16)1-15)6(10,11)7(12,13)14/h4,15-16H,1-3H2/t4-/m1/s1
InChIKeyPYNBSVWCXUUDTG-SCSAIBSYSA-N
XLogP1.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
CID 98454538
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737837
3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propane-1,2-diol
CID 14909231
3-[3-(2,3-dihydroxypropoxymethoxymethoxy)-2,2,3,3-tetrafluoropropoxy]propane-1,2-diol
CID 59434575
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol
CID 142549364
3-(2,2-difluoro-2-methoxyethoxy)propane-1,2-diol
CID 21136336
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
3-[3-(2,3-dihydroxypropoxy)-2-[[3-(2,3-dihydroxypropoxy)-2,2-bis(2,3-dihydroxypropoxymethyl)propoxy]methyl]-2-(2,3-dihydroxypropoxymethyl)propoxy]propane-1,2-diol
CID 137404860
1-butoxy-3-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)propan-2-ol
CID 142737821
3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol
CID 169009146
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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol?
The IUPAC name of (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol (CID 95757053) is (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol.
What is the SMILES notation for (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol?
The canonical SMILES for (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol is OC[C@@H](O)COCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol?
The InChIKey is PYNBSVWCXUUDTG-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H9F7O3/c8-5(9,3-17-2-4(16)1-15)6(10,11)7(12,13)14/h4,15-16H,1-3H2/t4-/m1/s1.
What are the key properties of (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol?
(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol has a molecular weight of 274.13 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol is sourced from PubChem (CID 95757053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).