3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C14H20BFN2O2 — CID 145094827

IUPAC3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C/c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1NC
InChIInChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-6-11(16)10(8-17)12(7-9)18-5/h6-8,17-18H,1-5H3/b17-8+
InChIKeyMQPNCNGUIZTKGF-CAOOACKPSA-N
MW278.14 g/mol
LogP2.16
Rot. Bonds3

About 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 145094827) has the molecular formula C14H20BFN2O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID145094827
Molecular FormulaC14H20BFN2O2
Molecular Weight278.14 g/mol
Exact Mass278.16
IUPAC Name3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C/c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1NC
InChIInChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-6-11(16)10(8-17)12(7-9)18-5/h6-8,17-18H,1-5H3/b17-8+
InChIKeyMQPNCNGUIZTKGF-CAOOACKPSA-N
XLogP2.16
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 145094827) is 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is [H]/N=C/c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1NC.
What is the InChIKey of 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is MQPNCNGUIZTKGF-CAOOACKPSA-N. The full InChI is InChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-6-11(16)10(8-17)12(7-9)18-5/h6-8,17-18H,1-5H3/b17-8+.
What are the key properties of 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 278.14 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 145094827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).