[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

C13H19BFNO2 — CID 56776827

IUPAC[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)OB(c2ccc(F)cc2CN)OC1(C)C
InChIInChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(15)7-9(11)8-16/h5-7H,8,16H2,1-4H3
InChIKeySNXZTLFBOPVDKD-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.58
Rot. Bonds2

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

[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 56776827) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID56776827
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)OB(c2ccc(F)cc2CN)OC1(C)C
InChIInChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(15)7-9(11)8-16/h5-7H,8,16H2,1-4H3
InChIKeySNXZTLFBOPVDKD-UHFFFAOYSA-N
XLogP1.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59420260
2-[4-fluoro-2-(trityloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142578606
tert-butyl N-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58688453
2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663228
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165431042
[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 75486404
3-[2-(aminomethyl)-5-fluorophenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801441
[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174780510

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 56776827) is [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CC1(C)OB(c2ccc(F)cc2CN)OC1(C)C.
What is the InChIKey of [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is SNXZTLFBOPVDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(15)7-9(11)8-16/h5-7H,8,16H2,1-4H3.
What are the key properties of [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 251.11 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 56776827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).