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

C10H7F3O3 — CID 150304039

IUPAC(2,3,4-trifluorophenyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C10H7F3O3/c1-5(14)4-8(15)16-7-3-2-6(11)9(12)10(7)13/h2-3H,4H2,1H3
InChIKeyGKFILPSYRKEMFF-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.99
Rot. Bonds3

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

(2,3,4-trifluorophenyl) 3-oxobutanoate (PubChem CID 150304039) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is (2,3,4-trifluorophenyl) 3-oxobutanoate.

Molecular Properties

Compound Name(2,3,4-trifluorophenyl) 3-oxobutanoate
PubChem CID150304039
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name(2,3,4-trifluorophenyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C10H7F3O3/c1-5(14)4-8(15)16-7-3-2-6(11)9(12)10(7)13/h2-3H,4H2,1H3
InChIKeyGKFILPSYRKEMFF-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260
1-(2,3,4-trifluorophenoxy)propan-2-one
CID 83396685
(2,3,4-trifluorophenyl) 2-hydroxypropanoate
CID 117051257
(2,3,4-trifluorophenyl) 2-ethylbutanoate
CID 91695638
methyl 3-oxobutanoate;1,2,3-trifluorobenzene
CID 157368457
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
(2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate
CID 140664582
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
(3-bromo-2,4-difluorophenyl) pentanoate
CID 175420455
1-(2,3,4-trifluorophenoxy)propan-2-amine
CID 83396701

Frequently Asked Questions

What is the IUPAC name of (2,3,4-trifluorophenyl) 3-oxobutanoate?
The IUPAC name of (2,3,4-trifluorophenyl) 3-oxobutanoate (CID 150304039) is (2,3,4-trifluorophenyl) 3-oxobutanoate.
What is the SMILES notation for (2,3,4-trifluorophenyl) 3-oxobutanoate?
The canonical SMILES for (2,3,4-trifluorophenyl) 3-oxobutanoate is CC(=O)CC(=O)Oc1ccc(F)c(F)c1F.
What is the InChIKey of (2,3,4-trifluorophenyl) 3-oxobutanoate?
The InChIKey is GKFILPSYRKEMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3/c1-5(14)4-8(15)16-7-3-2-6(11)9(12)10(7)13/h2-3H,4H2,1H3.
What are the key properties of (2,3,4-trifluorophenyl) 3-oxobutanoate?
(2,3,4-trifluorophenyl) 3-oxobutanoate has a molecular weight of 232.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trifluorophenyl) 3-oxobutanoate is sourced from PubChem (CID 150304039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).