3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol

C13H15F5O2 — CID 172798464

IUPAC3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol
SMILESCCCOc1cc(F)cc(C(O)CC(F)(F)C(F)F)c1
InChIInChI=1S/C13H15F5O2/c1-2-3-20-10-5-8(4-9(14)6-10)11(19)7-13(17,18)12(15)16/h4-6,11-12,19H,2-3,7H2,1H3
InChIKeyQNIMHUJDWKCZJX-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.94
Rot. Bonds7

About 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol

3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol (PubChem CID 172798464) has the molecular formula C13H15F5O2 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol
PubChem CID172798464
Molecular FormulaC13H15F5O2
Molecular Weight298.25 g/mol
Exact Mass298.10
IUPAC Name3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol
SMILESCCCOc1cc(F)cc(C(O)CC(F)(F)C(F)F)c1
InChIInChI=1S/C13H15F5O2/c1-2-3-20-10-5-8(4-9(14)6-10)11(19)7-13(17,18)12(15)16/h4-6,11-12,19H,2-3,7H2,1H3
InChIKeyQNIMHUJDWKCZJX-UHFFFAOYSA-N
XLogP3.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol?
The IUPAC name of 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol (CID 172798464) is 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol.
What is the SMILES notation for 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol?
The canonical SMILES for 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol is CCCOc1cc(F)cc(C(O)CC(F)(F)C(F)F)c1.
What is the InChIKey of 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol?
The InChIKey is QNIMHUJDWKCZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O2/c1-2-3-20-10-5-8(4-9(14)6-10)11(19)7-13(17,18)12(15)16/h4-6,11-12,19H,2-3,7H2,1H3.
What are the key properties of 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol?
3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol has a molecular weight of 298.25 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-1-(3-fluoro-5-propoxyphenyl)butan-1-ol is sourced from PubChem (CID 172798464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).