pentan-3-yl 4-(trifluoromethyl)benzoate

C13H15F3O2 — CID 91726196

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

About pentan-3-yl 4-(trifluoromethyl)benzoate

pentan-3-yl 4-(trifluoromethyl)benzoate (PubChem CID 91726196) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is pentan-3-yl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepentan-3-yl 4-(trifluoromethyl)benzoate
PubChem CID91726196
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Namepentan-3-yl 4-(trifluoromethyl)benzoate
SMILESCCC(CC)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-11(4-2)18-12(17)9-5-7-10(8-6-9)13(14,15)16/h5-8,11H,3-4H2,1-2H3
InChIKeyFPJBDHKBBNPJSD-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

Analyze pentan-3-yl 4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-3-yl 4-(trifluoromethyl)benzoate?
The IUPAC name of pentan-3-yl 4-(trifluoromethyl)benzoate (CID 91726196) is pentan-3-yl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for pentan-3-yl 4-(trifluoromethyl)benzoate?
The canonical SMILES for pentan-3-yl 4-(trifluoromethyl)benzoate is CCC(CC)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of pentan-3-yl 4-(trifluoromethyl)benzoate?
The InChIKey is FPJBDHKBBNPJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-11(4-2)18-12(17)9-5-7-10(8-6-9)13(14,15)16/h5-8,11H,3-4H2,1-2H3.
What are the key properties of pentan-3-yl 4-(trifluoromethyl)benzoate?
pentan-3-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-3-yl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).