(2,3,4-trifluorophenyl) 2-ethylbutanoate

C12H13F3O2 — CID 91695638

IUPAC(2,3,4-trifluorophenyl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3O2/c1-3-7(4-2)12(16)17-9-6-5-8(13)10(14)11(9)15/h5-7H,3-4H2,1-2H3
InChIKeyISLHNHIINUYVSB-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.45
Rot. Bonds4

About (2,3,4-trifluorophenyl) 2-ethylbutanoate

(2,3,4-trifluorophenyl) 2-ethylbutanoate (PubChem CID 91695638) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (2,3,4-trifluorophenyl) 2-ethylbutanoate.

Molecular Properties

Compound Name(2,3,4-trifluorophenyl) 2-ethylbutanoate
PubChem CID91695638
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(2,3,4-trifluorophenyl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C12H13F3O2/c1-3-7(4-2)12(16)17-9-6-5-8(13)10(14)11(9)15/h5-7H,3-4H2,1-2H3
InChIKeyISLHNHIINUYVSB-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4-trifluorophenyl) 2-ethylbutanoate?
The IUPAC name of (2,3,4-trifluorophenyl) 2-ethylbutanoate (CID 91695638) is (2,3,4-trifluorophenyl) 2-ethylbutanoate.
What is the SMILES notation for (2,3,4-trifluorophenyl) 2-ethylbutanoate?
The canonical SMILES for (2,3,4-trifluorophenyl) 2-ethylbutanoate is CCC(CC)C(=O)Oc1ccc(F)c(F)c1F.
What is the InChIKey of (2,3,4-trifluorophenyl) 2-ethylbutanoate?
The InChIKey is ISLHNHIINUYVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-3-7(4-2)12(16)17-9-6-5-8(13)10(14)11(9)15/h5-7H,3-4H2,1-2H3.
What are the key properties of (2,3,4-trifluorophenyl) 2-ethylbutanoate?
(2,3,4-trifluorophenyl) 2-ethylbutanoate has a molecular weight of 246.23 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trifluorophenyl) 2-ethylbutanoate is sourced from PubChem (CID 91695638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).