butyl 4-(trifluoromethyl)benzoate

C12H13F3O2 — CID 544988

IUPACbutyl 4-(trifluoromethyl)benzoate
SMILESCCCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyCCNUYJYIRZZKAG-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.66
Rot. Bonds4

About butyl 4-(trifluoromethyl)benzoate

butyl 4-(trifluoromethyl)benzoate (PubChem CID 544988) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is butyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebutyl 4-(trifluoromethyl)benzoate
PubChem CID544988
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Namebutyl 4-(trifluoromethyl)benzoate
SMILESCCCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyCCNUYJYIRZZKAG-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(trifluoromethyl)benzoate?
The IUPAC name of butyl 4-(trifluoromethyl)benzoate (CID 544988) is butyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for butyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for butyl 4-(trifluoromethyl)benzoate is CCCCOC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of butyl 4-(trifluoromethyl)benzoate?
The InChIKey is CCNUYJYIRZZKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)12(13,14)15/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 4-(trifluoromethyl)benzoate?
butyl 4-(trifluoromethyl)benzoate has a molecular weight of 246.23 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 544988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).