2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid

C13H16BFO4 — CID 14903224

IUPAC2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid
SMILESCCCC1COB(c2ccc(C(=O)O)c(F)c2)OC1
InChIInChI=1S/C13H16BFO4/c1-2-3-9-7-18-14(19-8-9)10-4-5-11(13(16)17)12(15)6-10/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyXONCDJDKCFRAIP-UHFFFAOYSA-N
MW266.08 g/mol
LogP1.68
Rot. Bonds4

About 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid

2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid (PubChem CID 14903224) has the molecular formula C13H16BFO4 and a molecular weight of 266.08 g/mol. Its IUPAC name is 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid
PubChem CID14903224
Molecular FormulaC13H16BFO4
Molecular Weight266.08 g/mol
Exact Mass266.11
IUPAC Name2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid
SMILESCCCC1COB(c2ccc(C(=O)O)c(F)c2)OC1
InChIInChI=1S/C13H16BFO4/c1-2-3-9-7-18-14(19-8-9)10-4-5-11(13(16)17)12(15)6-10/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyXONCDJDKCFRAIP-UHFFFAOYSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 54266000
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
2-fluoro-4-[(4-propylcyclohexyl)amino]benzoic acid
CID 115485237
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629
4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
CID 115485485
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480
2-fluoro-4-nonylbenzoic acid
CID 57292315
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid (CID 14903224) is 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid is CCCC1COB(c2ccc(C(=O)O)c(F)c2)OC1.
What is the InChIKey of 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid?
The InChIKey is XONCDJDKCFRAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFO4/c1-2-3-9-7-18-14(19-8-9)10-4-5-11(13(16)17)12(15)6-10/h4-6,9H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid?
2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid has a molecular weight of 266.08 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid is sourced from PubChem (CID 14903224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).