[2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride

C7H10BClFNO2 — CID 44886926

IUPAC[2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride
SMILESCl.NCc1cc(F)ccc1B(O)O
InChIInChI=1S/C7H9BFNO2.ClH/c9-6-1-2-7(8(11)12)5(3-6)4-10;/h1-3,11-12H,4,10H2;1H
InChIKeyIWBXNXDYMQDTHO-UHFFFAOYSA-N
MW205.43 g/mol
LogP-0.61
Rot. Bonds2

About [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride

[2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride (PubChem CID 44886926) has the molecular formula C7H10BClFNO2 and a molecular weight of 205.43 g/mol. Its IUPAC name is [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride
PubChem CID44886926
Molecular FormulaC7H10BClFNO2
Molecular Weight205.43 g/mol
Exact Mass205.05
IUPAC Name[2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride
SMILESCl.NCc1cc(F)ccc1B(O)O
InChIInChI=1S/C7H9BFNO2.ClH/c9-6-1-2-7(8(11)12)5(3-6)4-10;/h1-3,11-12H,4,10H2;1H
InChIKeyIWBXNXDYMQDTHO-UHFFFAOYSA-N
XLogP-0.61
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.43
LogP ≤ 5-0.61
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

(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
(2-bromo-5-fluorophenyl)methanol;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
CID 161123458
(2-amino-4-fluorophenyl)boronic acid
CID 68784088
[2-(aminomethyl)phenyl]boronic acid;hydrochloride
CID 46738919
[2-(aminomethyl)-4-fluorophenoxy]boronic acid
CID 151062156
[4-fluoro-2-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
CID 91758876
[4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid
CID 66692124
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829
2-(aminomethyl)-5-fluorobenzamide;hydrochloride
CID 173145989
[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 43313684
(5-fluoro-2-methylsulfonylphenyl)methanamine;hydrochloride
CID 66877132

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride?
The IUPAC name of [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride (CID 44886926) is [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride is Cl.NCc1cc(F)ccc1B(O)O.
What is the InChIKey of [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride?
The InChIKey is IWBXNXDYMQDTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BFNO2.ClH/c9-6-1-2-7(8(11)12)5(3-6)4-10;/h1-3,11-12H,4,10H2;1H.
What are the key properties of [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride?
[2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride has a molecular weight of 205.43 g/mol, XLogP of -0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride is sourced from PubChem (CID 44886926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).