(5,5,5-trifluoro-3-hydroxypentyl) benzoate

C12H13F3O3 — CID 164683820

IUPAC(5,5,5-trifluoro-3-hydroxypentyl) benzoate
SMILESO=C(OCCC(O)CC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3O3/c13-12(14,15)8-10(16)6-7-18-11(17)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2
InChIKeyZVKUVEAHSPPBDC-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.55
Rot. Bonds5

About (5,5,5-trifluoro-3-hydroxypentyl) benzoate

(5,5,5-trifluoro-3-hydroxypentyl) benzoate (PubChem CID 164683820) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is (5,5,5-trifluoro-3-hydroxypentyl) benzoate.

Molecular Properties

Compound Name(5,5,5-trifluoro-3-hydroxypentyl) benzoate
PubChem CID164683820
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name(5,5,5-trifluoro-3-hydroxypentyl) benzoate
SMILESO=C(OCCC(O)CC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3O3/c13-12(14,15)8-10(16)6-7-18-11(17)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2
InChIKeyZVKUVEAHSPPBDC-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl Benzoate
CID 2345
Methyl Benzoate
CID 7150
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
Phenethyl Benzoate
CID 7194
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isobutyl Benzoate
CID 61048
Isoamyl benzoate
CID 7193
Cinnamyl benzoate
CID 5705112

Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-3-hydroxypentyl) benzoate?
The IUPAC name of (5,5,5-trifluoro-3-hydroxypentyl) benzoate (CID 164683820) is (5,5,5-trifluoro-3-hydroxypentyl) benzoate.
What is the SMILES notation for (5,5,5-trifluoro-3-hydroxypentyl) benzoate?
The canonical SMILES for (5,5,5-trifluoro-3-hydroxypentyl) benzoate is O=C(OCCC(O)CC(F)(F)F)c1ccccc1.
What is the InChIKey of (5,5,5-trifluoro-3-hydroxypentyl) benzoate?
The InChIKey is ZVKUVEAHSPPBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c13-12(14,15)8-10(16)6-7-18-11(17)9-4-2-1-3-5-9/h1-5,10,16H,6-8H2.
What are the key properties of (5,5,5-trifluoro-3-hydroxypentyl) benzoate?
(5,5,5-trifluoro-3-hydroxypentyl) benzoate has a molecular weight of 262.23 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-3-hydroxypentyl) benzoate is sourced from PubChem (CID 164683820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).