1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol

C13H16F4O2 — CID 88576870

IUPAC1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol
SMILESCCC(C)c1c(F)c(F)c(OCC(C)O)c(F)c1F
InChIInChI=1S/C13H16F4O2/c1-4-6(2)8-9(14)11(16)13(12(17)10(8)15)19-5-7(3)18/h6-7,18H,4-5H2,1-3H3
InChIKeyRHXSKHSXOAJYJI-UHFFFAOYSA-N
MW280.26 g/mol
LogP3.52
Rot. Bonds5

About 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol

1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol (PubChem CID 88576870) has the molecular formula C13H16F4O2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol
PubChem CID88576870
Molecular FormulaC13H16F4O2
Molecular Weight280.26 g/mol
Exact Mass280.11
IUPAC Name1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol
SMILESCCC(C)c1c(F)c(F)c(OCC(C)O)c(F)c1F
InChIInChI=1S/C13H16F4O2/c1-4-6(2)8-9(14)11(16)13(12(17)10(8)15)19-5-7(3)18/h6-7,18H,4-5H2,1-3H3
InChIKeyRHXSKHSXOAJYJI-UHFFFAOYSA-N
XLogP3.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol?
The IUPAC name of 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol (CID 88576870) is 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol?
The canonical SMILES for 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol is CCC(C)c1c(F)c(F)c(OCC(C)O)c(F)c1F.
What is the InChIKey of 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol?
The InChIKey is RHXSKHSXOAJYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O2/c1-4-6(2)8-9(14)11(16)13(12(17)10(8)15)19-5-7(3)18/h6-7,18H,4-5H2,1-3H3.
What are the key properties of 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol?
1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol has a molecular weight of 280.26 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol is sourced from PubChem (CID 88576870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).