[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine

C14H13BFNO — CID 11424997

IUPAC[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine
SMILESNCc1ccc(B2OCc3cc(F)ccc32)cc1
InChIInChI=1S/C14H13BFNO/c16-13-5-6-14-11(7-13)9-18-15(14)12-3-1-10(8-17)2-4-12/h1-7H,8-9,17H2
InChIKeyMKAAGQFSWKLCNL-UHFFFAOYSA-N
MW241.07 g/mol
LogP0.92
Rot. Bonds2

About [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine

[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine (PubChem CID 11424997) has the molecular formula C14H13BFNO and a molecular weight of 241.07 g/mol. Its IUPAC name is [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine
PubChem CID11424997
Molecular FormulaC14H13BFNO
Molecular Weight241.07 g/mol
Exact Mass241.11
IUPAC Name[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine
SMILESNCc1ccc(B2OCc3cc(F)ccc32)cc1
InChIInChI=1S/C14H13BFNO/c16-13-5-6-14-11(7-13)9-18-15(14)12-3-1-10(8-17)2-4-12/h1-7H,8-9,17H2
InChIKeyMKAAGQFSWKLCNL-UHFFFAOYSA-N
XLogP0.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanol
CID 59855526
5-fluoro-1-(furan-3-yl)-3H-2,1-benzoxaborole
CID 11845746
1-(2,4-dimethoxyphenyl)-5-fluoro-3H-2,1-benzoxaborole
CID 24831026
5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
CID 24831187
1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole
CID 59008805
ethane;(4-fluorophenyl)methanamine
CID 142071105
1-butoxy-5-fluoro-3H-2,1-benzoxaborole
CID 90324234
[4-(5-fluoro-2-methylphenyl)phenyl]methanamine
CID 61026392
5-fluoro-1-hydroxy-3H-2,1-benzoxaborole;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
CID 159108959
5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
CID 161115206
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
[4-(5-fluoro-2-methylphenyl)-3-methylphenyl]methanamine
CID 66479818

Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine?
The IUPAC name of [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine (CID 11424997) is [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine.
What is the SMILES notation for [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine?
The canonical SMILES for [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine is NCc1ccc(B2OCc3cc(F)ccc32)cc1.
What is the InChIKey of [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine?
The InChIKey is MKAAGQFSWKLCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO/c16-13-5-6-14-11(7-13)9-18-15(14)12-3-1-10(8-17)2-4-12/h1-7H,8-9,17H2.
What are the key properties of [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine?
[4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine has a molecular weight of 241.07 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methanamine is sourced from PubChem (CID 11424997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).