[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid

C14H21BFNO2 — CID 55000677

IUPAC[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid
SMILESCC(C)N(Cc1ccc(F)c(B(O)O)c1)CC1CC1
InChIInChI=1S/C14H21BFNO2/c1-10(2)17(8-11-3-4-11)9-12-5-6-14(16)13(7-12)15(18)19/h5-7,10-11,18-19H,3-4,8-9H2,1-2H3
InChIKeyUPARRMIHVBESMZ-UHFFFAOYSA-N
MW265.14 g/mol
LogP1.13
Rot. Bonds6

About [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid

[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid (PubChem CID 55000677) has the molecular formula C14H21BFNO2 and a molecular weight of 265.14 g/mol. Its IUPAC name is [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid
PubChem CID55000677
Molecular FormulaC14H21BFNO2
Molecular Weight265.14 g/mol
Exact Mass265.16
IUPAC Name[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid
SMILESCC(C)N(Cc1ccc(F)c(B(O)O)c1)CC1CC1
InChIInChI=1S/C14H21BFNO2/c1-10(2)17(8-11-3-4-11)9-12-5-6-14(16)13(7-12)15(18)19/h5-7,10-11,18-19H,3-4,8-9H2,1-2H3
InChIKeyUPARRMIHVBESMZ-UHFFFAOYSA-N
XLogP1.13
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 51.13
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-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
CID 55148436
2-fluoro-4-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]phenol
CID 107692120
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715714
N-[[3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorophenyl]methyl]cyclopropanamine
CID 107453586
[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid
CID 55009091
N-(cyclopropylmethyl)-N-[[4-(ethylaminomethyl)phenyl]methyl]propan-2-amine
CID 62412689
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 54999768
[5-(cyclopentylmethoxymethyl)-2-fluorophenyl]boronic acid
CID 66324024
N-[(3,4-dimethylphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715630
N-[[3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62413208
[2-fluoro-5-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970710
5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065908

Frequently Asked Questions

What is the IUPAC name of [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid (CID 55000677) is [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid is CC(C)N(Cc1ccc(F)c(B(O)O)c1)CC1CC1.
What is the InChIKey of [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid?
The InChIKey is UPARRMIHVBESMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO2/c1-10(2)17(8-11-3-4-11)9-12-5-6-14(16)13(7-12)15(18)19/h5-7,10-11,18-19H,3-4,8-9H2,1-2H3.
What are the key properties of [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid?
[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid has a molecular weight of 265.14 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 55000677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).