2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol

C17H19F3O2 — CID 57096585

IUPAC2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol
SMILESCCOC(O)(CCCc1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C17H19F3O2/c1-2-22-16(21,17(18,19)20)11-5-6-13-9-10-14-7-3-4-8-15(14)12-13/h3-4,7-10,12,21H,2,5-6,11H2,1H3
InChIKeyRJLKFHUKJYNVBN-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.45
Rot. Bonds6

About 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol

2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol (PubChem CID 57096585) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol.

Molecular Properties

Compound Name2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol
PubChem CID57096585
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol
SMILESCCOC(O)(CCCc1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C17H19F3O2/c1-2-22-16(21,17(18,19)20)11-5-6-13-9-10-14-7-3-4-8-15(14)12-13/h3-4,7-10,12,21H,2,5-6,11H2,1H3
InChIKeyRJLKFHUKJYNVBN-UHFFFAOYSA-N
XLogP4.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol?
The IUPAC name of 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol (CID 57096585) is 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol.
What is the SMILES notation for 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol?
The canonical SMILES for 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol is CCOC(O)(CCCc1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol?
The InChIKey is RJLKFHUKJYNVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-2-22-16(21,17(18,19)20)11-5-6-13-9-10-14-7-3-4-8-15(14)12-13/h3-4,7-10,12,21H,2,5-6,11H2,1H3.
What are the key properties of 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol?
2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol has a molecular weight of 312.33 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,1,1-trifluoro-5-naphthalen-2-ylpentan-2-ol is sourced from PubChem (CID 57096585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).