2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid

C10H7F3O3 — CID 117335713

IUPAC2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid
SMILESCC(=O)Cc1cc(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C10H7F3O3/c1-4(14)2-5-3-6(11)7(10(15)16)9(13)8(5)12/h3H,2H2,1H3,(H,15,16)
InChIKeyUWBNQLJJVIGSGQ-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.93
Rot. Bonds3

About 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid

2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid (PubChem CID 117335713) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid
PubChem CID117335713
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid
SMILESCC(=O)Cc1cc(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C10H7F3O3/c1-4(14)2-5-3-6(11)7(10(15)16)9(13)8(5)12/h3H,2H2,1H3,(H,15,16)
InChIKeyUWBNQLJJVIGSGQ-UHFFFAOYSA-N
XLogP1.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one
CID 117115023
2-(2,3,4,5-tetrafluorophenyl)acetic acid
CID 18625682
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid
CID 117435356
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
1-(2-fluoro-3-hydroxy-5-methoxyphenyl)propan-2-one
CID 117287584
1-[2,3-difluoro-5-(1-fluoroethyl)phenyl]propan-2-one
CID 84681626

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid?
The IUPAC name of 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid (CID 117335713) is 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid.
What is the SMILES notation for 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid?
The canonical SMILES for 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid is CC(=O)Cc1cc(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid?
The InChIKey is UWBNQLJJVIGSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3/c1-4(14)2-5-3-6(11)7(10(15)16)9(13)8(5)12/h3H,2H2,1H3,(H,15,16).
What are the key properties of 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid?
2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid has a molecular weight of 232.16 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid is sourced from PubChem (CID 117335713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).