[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid

C13H13BFNO2 — CID 165354988

IUPAC[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid
SMILESOB(O)c1ccc(NCc2ccc(F)cc2)cc1
InChIInChI=1S/C13H13BFNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16-18H,9H2
InChIKeySQPBPXSXLDDTMV-UHFFFAOYSA-N
MW245.06 g/mol
LogP1.12
Rot. Bonds4

About [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid

[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid (PubChem CID 165354988) has the molecular formula C13H13BFNO2 and a molecular weight of 245.06 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid
PubChem CID165354988
Molecular FormulaC13H13BFNO2
Molecular Weight245.06 g/mol
Exact Mass245.10
IUPAC Name[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid
SMILESOB(O)c1ccc(NCc2ccc(F)cc2)cc1
InChIInChI=1S/C13H13BFNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16-18H,9H2
InChIKeySQPBPXSXLDDTMV-UHFFFAOYSA-N
XLogP1.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.06
LogP ≤ 51.12
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

4-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 1133337
[4-[(4-formylanilino)methyl]phenyl]boronic acid
CID 125469680
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
N-[(4-fluorophenyl)methyl]-4-(methoxymethyl)aniline
CID 83961111
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
1-[4-[(4-fluorophenyl)methylamino]phenyl]-N-methylmethanesulfonamide
CID 110170599
4-fluoro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126204323
N-[4-[(4-fluorophenyl)methylamino]phenyl]-2,2-dimethylpropanamide
CID 112982446
N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline
CID 59231337
2-[4-(benzylamino)phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42852618
2-[4-[(4-fluoroanilino)methyl]phenyl]propanoic acid
CID 103234523

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid?
The IUPAC name of [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid (CID 165354988) is [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid?
The canonical SMILES for [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid is OB(O)c1ccc(NCc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid?
The InChIKey is SQPBPXSXLDDTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BFNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16-18H,9H2.
What are the key properties of [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid?
[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid has a molecular weight of 245.06 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methylamino]phenyl]boronic acid is sourced from PubChem (CID 165354988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).