2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C15H20BFO5 — CID 90408802

IUPAC2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCOCc1ccc(C(=O)O)c(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BFO5/c1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)17)13(18)19/h6-7H,8H2,1-5H3,(H,18,19)
InChIKeyZRPXBQIVVIZWKB-UHFFFAOYSA-N
MW310.13 g/mol
LogP1.97
Rot. Bonds4

About 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 90408802) has the molecular formula C15H20BFO5 and a molecular weight of 310.13 g/mol. Its IUPAC name is 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID90408802
Molecular FormulaC15H20BFO5
Molecular Weight310.13 g/mol
Exact Mass310.14
IUPAC Name2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCOCc1ccc(C(=O)O)c(F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BFO5/c1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)17)13(18)19/h6-7H,8H2,1-5H3,(H,18,19)
InChIKeyZRPXBQIVVIZWKB-UHFFFAOYSA-N
XLogP1.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 140653672
CID 157182949
CID 157182949
[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl carbamate
CID 175348073
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride
CID 161230403
2-hydroxy-3,4-bis(methoxymethyl)benzoic acid
CID 174584016
2-amino-1-[2,3-difluoro-4-(methoxymethyl)phenyl]ethanone
CID 117306249
2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 164895654
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
2-fluoro-6-methoxy-3-(methoxymethyl)benzoic acid
CID 117305010
[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 86222923
2-chloro-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 131743502

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 90408802) is 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is COCc1ccc(C(=O)O)c(F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is ZRPXBQIVVIZWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFO5/c1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)17)13(18)19/h6-7H,8H2,1-5H3,(H,18,19).
What are the key properties of 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 310.13 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 90408802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).