[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid

C10H13BFNO2 — CID 56776658

IUPAC[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(CNC2CC2)cc1F
InChIInChI=1S/C10H13BFNO2/c12-10-5-7(6-13-8-2-3-8)1-4-9(10)11(14)15/h1,4-5,8,13-15H,2-3,6H2
InChIKeyKJXGWKJDSBWTSC-UHFFFAOYSA-N
MW209.03 g/mol
LogP-0.24
Rot. Bonds4

About [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid

[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid (PubChem CID 56776658) has the molecular formula C10H13BFNO2 and a molecular weight of 209.03 g/mol. Its IUPAC name is [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
PubChem CID56776658
Molecular FormulaC10H13BFNO2
Molecular Weight209.03 g/mol
Exact Mass209.10
IUPAC Name[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(CNC2CC2)cc1F
InChIInChI=1S/C10H13BFNO2/c12-10-5-7(6-13-8-2-3-8)1-4-9(10)11(14)15/h1,4-5,8,13-15H,2-3,6H2
InChIKeyKJXGWKJDSBWTSC-UHFFFAOYSA-N
XLogP-0.24
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.03
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-(4-propylpiperazin-1-yl)phenyl]methyl]cyclopropanamine
CID 43281201
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84753903
2-fluoro-4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenol
CID 103784734
2-[4-[(cyclopropylamino)methyl]-2-fluoro-N-methylanilino]ethanol
CID 54879393
4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluorophenol
CID 103784727
[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidin-2-yl]methanol
CID 61407782
N-[(3,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091754
[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol
CID 116635505
1-[5-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 84753304
2-[4-[(cyclopropylamino)methyl]-2-fluoro-N-methylanilino]propan-1-ol
CID 113426115
N-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methyl]cyclopropanamine
CID 43282151
N-[[3-fluoro-4-(2-fluoro-3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 107659574

Frequently Asked Questions

What is the IUPAC name of [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid (CID 56776658) is [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid is OB(O)c1ccc(CNC2CC2)cc1F.
What is the InChIKey of [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid?
The InChIKey is KJXGWKJDSBWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BFNO2/c12-10-5-7(6-13-8-2-3-8)1-4-9(10)11(14)15/h1,4-5,8,13-15H,2-3,6H2.
What are the key properties of [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid?
[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid has a molecular weight of 209.03 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 56776658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).