[3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine

C14H21BFNO — CID 174102193

IUPAC[3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)CB(c2cc(F)cc(CN)c2)OC1(C)C
InChIInChI=1S/C14H21BFNO/c1-13(2)9-15(18-14(13,3)4)11-5-10(8-17)6-12(16)7-11/h5-7H,8-9,17H2,1-4H3
InChIKeyXCQRVAKVUJMHMD-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.32
Rot. Bonds2

About [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine

[3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine (PubChem CID 174102193) has the molecular formula C14H21BFNO and a molecular weight of 249.14 g/mol. Its IUPAC name is [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine
PubChem CID174102193
Molecular FormulaC14H21BFNO
Molecular Weight249.14 g/mol
Exact Mass249.17
IUPAC Name[3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)CB(c2cc(F)cc(CN)c2)OC1(C)C
InChIInChI=1S/C14H21BFNO/c1-13(2)9-15(18-14(13,3)4)11-5-10(8-17)6-12(16)7-11/h5-7H,8-9,17H2,1-4H3
InChIKeyXCQRVAKVUJMHMD-UHFFFAOYSA-N
XLogP2.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.32
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

2-Phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 13168364
2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
4-Aminomethylphenylboronic acid pinacol ester
CID 2773208
(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine hydrochloride
CID 16427086
1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine hydrochloride
CID 16427088
(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine
CID 53217104
1-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethan-1-amine hydrochloride
CID 119056888
(2-Fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine hydrochloride
CID 121552750
2-(3-Fluoro-4-(isocyanomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123693088
(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)phenyl)methanamine
CID 2773206
(4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine
CID 56776837
(2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine
CID 102220637

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine (CID 174102193) is [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine is CC1(C)CB(c2cc(F)cc(CN)c2)OC1(C)C.
What is the InChIKey of [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine?
The InChIKey is XCQRVAKVUJMHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO/c1-13(2)9-15(18-14(13,3)4)11-5-10(8-17)6-12(16)7-11/h5-7H,8-9,17H2,1-4H3.
What are the key properties of [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine?
[3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine has a molecular weight of 249.14 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(4,4,5,5-tetramethyloxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 174102193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).