3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol

C13H15F5O2 — CID 156764220

IUPAC3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol
SMILESCCCOc1cccc(C(O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H15F5O2/c1-2-6-20-10-5-3-4-9(7-10)11(19)8-12(14,15)13(16,17)18/h3-5,7,11,19H,2,6,8H2,1H3
InChIKeyPLXOQNVHIOWUSQ-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.10
Rot. Bonds6

About 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol

3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol (PubChem CID 156764220) has the molecular formula C13H15F5O2 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol
PubChem CID156764220
Molecular FormulaC13H15F5O2
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Name3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol
SMILESCCCOc1cccc(C(O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H15F5O2/c1-2-6-20-10-5-3-4-9(7-10)11(19)8-12(14,15)13(16,17)18/h3-5,7,11,19H,2,6,8H2,1H3
InChIKeyPLXOQNVHIOWUSQ-UHFFFAOYSA-N
XLogP4.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.10
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

1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763940
2-ethoxy-1-(3-propoxyphenyl)ethanol
CID 79567661
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
CID 156763018
3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
CID 156766061
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
2-amino-2-methyl-1-(3-propoxyphenyl)propan-1-ol
CID 66039535
3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol
CID 156764542
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
2-cyclopentyl-1-(3-propoxyphenyl)ethanol
CID 65146182
2-(2-bromo-4-fluorophenyl)-1-(3-propoxyphenyl)ethanol
CID 65146024
3-amino-2-methyl-1-(3-propoxyphenyl)propan-1-ol
CID 65190715

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol?
The IUPAC name of 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol (CID 156764220) is 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol?
The canonical SMILES for 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol is CCCOc1cccc(C(O)CC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol?
The InChIKey is PLXOQNVHIOWUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O2/c1-2-6-20-10-5-3-4-9(7-10)11(19)8-12(14,15)13(16,17)18/h3-5,7,11,19H,2,6,8H2,1H3.
What are the key properties of 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol?
3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol has a molecular weight of 298.25 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol is sourced from PubChem (CID 156764220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).