pentan-2-yl 4-(trifluoromethyl)benzoate

C13H15F3O2 — CID 551102

IUPACpentan-2-yl 4-(trifluoromethyl)benzoate
SMILESCCCC(C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-4-9(2)18-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-9H,3-4H2,1-2H3
InChIKeySHJKPTBDBXGWHL-UHFFFAOYSA-N
MW260.25 g/mol
LogP4.05
Rot. Bonds4

About pentan-2-yl 4-(trifluoromethyl)benzoate

pentan-2-yl 4-(trifluoromethyl)benzoate (PubChem CID 551102) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is pentan-2-yl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepentan-2-yl 4-(trifluoromethyl)benzoate
PubChem CID551102
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Namepentan-2-yl 4-(trifluoromethyl)benzoate
SMILESCCCC(C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-4-9(2)18-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-9H,3-4H2,1-2H3
InChIKeySHJKPTBDBXGWHL-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl Benzoate
CID 2345
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
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

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-(trifluoromethyl)benzoate?
The IUPAC name of pentan-2-yl 4-(trifluoromethyl)benzoate (CID 551102) is pentan-2-yl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for pentan-2-yl 4-(trifluoromethyl)benzoate?
The canonical SMILES for pentan-2-yl 4-(trifluoromethyl)benzoate is CCCC(C)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of pentan-2-yl 4-(trifluoromethyl)benzoate?
The InChIKey is SHJKPTBDBXGWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-4-9(2)18-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-9H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl 4-(trifluoromethyl)benzoate?
pentan-2-yl 4-(trifluoromethyl)benzoate has a molecular weight of 260.25 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 551102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).