[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid

C12H17BFNO2 — CID 54970567

IUPAC[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CCCN1Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H17BFNO2/c1-9-3-2-6-15(9)8-10-4-5-11(13(16)17)7-12(10)14/h4-5,7,9,16-17H,2-3,6,8H2,1H3
InChIKeyDNFDFBOIIGNVRK-UHFFFAOYSA-N
MW237.08 g/mol
LogP0.49
Rot. Bonds3

About [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid

[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 54970567) has the molecular formula C12H17BFNO2 and a molecular weight of 237.08 g/mol. Its IUPAC name is [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
PubChem CID54970567
Molecular FormulaC12H17BFNO2
Molecular Weight237.08 g/mol
Exact Mass237.13
IUPAC Name[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CCCN1Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H17BFNO2/c1-9-3-2-6-15(9)8-10-4-5-11(13(16)17)7-12(10)14/h4-5,7,9,16-17H,2-3,6,8H2,1H3
InChIKeyDNFDFBOIIGNVRK-UHFFFAOYSA-N
XLogP0.49
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
CID 63635022
[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid
CID 54980588
[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970904
[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
2-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane
CID 152690668
(2R)-1-[(2-bromo-4,5-difluorophenyl)methyl]-2-methylpyrrolidine
CID 124562663
[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid
CID 63164778
[4-(8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid
CID 63158975
[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970476
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
[3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 107394509
3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639879

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid (CID 54970567) is [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid is CC1CCCN1Cc1ccc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is DNFDFBOIIGNVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO2/c1-9-3-2-6-15(9)8-10-4-5-11(13(16)17)7-12(10)14/h4-5,7,9,16-17H,2-3,6,8H2,1H3.
What are the key properties of [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid?
[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 237.08 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).