[2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid

C15H17BFNO3 — CID 91800509

IUPAC[2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid
SMILESCOc1ccc(CNCc2ccc(F)c(B(O)O)c2)cc1
InChIInChI=1S/C15H17BFNO3/c1-21-13-5-2-11(3-6-13)9-18-10-12-4-7-15(17)14(8-12)16(19)20/h2-8,18-20H,9-10H2,1H3
InChIKeyZKFIGZKBIRDVKD-UHFFFAOYSA-N
MW289.12 g/mol
LogP0.80
Rot. Bonds6

About [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid

[2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid (PubChem CID 91800509) has the molecular formula C15H17BFNO3 and a molecular weight of 289.12 g/mol. Its IUPAC name is [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid
PubChem CID91800509
Molecular FormulaC15H17BFNO3
Molecular Weight289.12 g/mol
Exact Mass289.13
IUPAC Name[2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid
SMILESCOc1ccc(CNCc2ccc(F)c(B(O)O)c2)cc1
InChIInChI=1S/C15H17BFNO3/c1-21-13-5-2-11(3-6-13)9-18-10-12-4-7-15(17)14(8-12)16(19)20/h2-8,18-20H,9-10H2,1H3
InChIKeyZKFIGZKBIRDVKD-UHFFFAOYSA-N
XLogP0.80
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 775262
1-(3,4-difluorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 792126
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
N-[[3-fluoro-4-(4-methoxyphenoxy)phenyl]methyl]ethanamine
CID 43283372
N-[(6-methoxynaphthalen-2-yl)methyl]-1-phenylmethanamine
CID 18505307
2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 107880030
4-chloro-2-[[(4-methoxyphenyl)methylamino]methyl]phenol;hydrochloride
CID 25163886
1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451224
N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine
CID 101451223
1-[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451225

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid (CID 91800509) is [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid is COc1ccc(CNCc2ccc(F)c(B(O)O)c2)cc1.
What is the InChIKey of [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid?
The InChIKey is ZKFIGZKBIRDVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BFNO3/c1-21-13-5-2-11(3-6-13)9-18-10-12-4-7-15(17)14(8-12)16(19)20/h2-8,18-20H,9-10H2,1H3.
What are the key properties of [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid?
[2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid has a molecular weight of 289.12 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[[(4-methoxyphenyl)methylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 91800509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).