1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol

C12H13F5O2 — CID 156763940

IUPAC1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
SMILESCCOc1cccc(C(O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H13F5O2/c1-2-19-9-5-3-4-8(6-9)10(18)7-11(13,14)12(15,16)17/h3-6,10,18H,2,7H2,1H3
InChIKeyGXOOUJGYORYEJZ-UHFFFAOYSA-N
MW284.22 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol

1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol (PubChem CID 156763940) has the molecular formula C12H13F5O2 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
PubChem CID156763940
Molecular FormulaC12H13F5O2
Molecular Weight284.22 g/mol
Exact Mass284.08
IUPAC Name1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
SMILESCCOc1cccc(C(O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H13F5O2/c1-2-19-9-5-3-4-8(6-9)10(18)7-11(13,14)12(15,16)17/h3-6,10,18H,2,7H2,1H3
InChIKeyGXOOUJGYORYEJZ-UHFFFAOYSA-N
XLogP3.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol
CID 156764220
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
CID 156763018
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
2-(tert-butylamino)-1-(3-ethoxyphenyl)ethanol
CID 62772976
chloro-(3-ethoxyphenyl)methanol
CID 141156919
1-(3-ethoxyphenyl)-2,2-dimethylbutan-1-ol
CID 115827634
2-(3-chlorophenoxy)-1-(3-ethoxyphenyl)ethanol
CID 105119515
3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol
CID 156764542
1-(3-ethoxyphenyl)-4-methoxy-4-methylpentan-1-ol
CID 103035096
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol?
The IUPAC name of 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol (CID 156763940) is 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol?
The canonical SMILES for 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol is CCOc1cccc(C(O)CC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol?
The InChIKey is GXOOUJGYORYEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O2/c1-2-19-9-5-3-4-8(6-9)10(18)7-11(13,14)12(15,16)17/h3-6,10,18H,2,7H2,1H3.
What are the key properties of 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol?
1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol has a molecular weight of 284.22 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol is sourced from PubChem (CID 156763940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).