[3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid

C13H19BFNO2 — CID 63865557

IUPAC[3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid
SMILESCC1CC1CN(C)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C13H19BFNO2/c1-9-5-11(9)8-16(2)7-10-3-4-12(14(17)18)6-13(10)15/h3-4,6,9,11,17-18H,5,7-8H2,1-2H3
InChIKeyPFVXZMFFWJRPNE-UHFFFAOYSA-N
MW251.11 g/mol
LogP0.59
Rot. Bonds5

About [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid

[3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid (PubChem CID 63865557) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid
PubChem CID63865557
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid
SMILESCC1CC1CN(C)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C13H19BFNO2/c1-9-5-11(9)8-16(2)7-10-3-4-12(14(17)18)6-13(10)15/h3-4,6,9,11,17-18H,5,7-8H2,1-2H3
InChIKeyPFVXZMFFWJRPNE-UHFFFAOYSA-N
XLogP0.59
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 50.59
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

[3-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970430
[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970476
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 64768719
[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970862
4-fluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]aniline
CID 63878885
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 114011973
3-[5-fluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]prop-2-yn-1-amine
CID 63865908
[2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 63681815
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
6-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904188
[4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970679

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid (CID 63865557) is [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid is CC1CC1CN(C)Cc1ccc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid?
The InChIKey is PFVXZMFFWJRPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-9-5-11(9)8-16(2)7-10-3-4-12(14(17)18)6-13(10)15/h3-4,6,9,11,17-18H,5,7-8H2,1-2H3.
What are the key properties of [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid?
[3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid has a molecular weight of 251.11 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 63865557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).