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

C14H20BFN2O2 — CID 178153882

IUPAC4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C/c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1NC
InChIInChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)10-7-12(18-5)9(8-17)6-11(10)16/h6-8,17-18H,1-5H3/b17-8+
InChIKeyVRUCPBUYIDIXAX-CAOOACKPSA-N
MW278.14 g/mol
LogP2.16
Rot. Bonds3

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

4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 178153882) has the molecular formula C14H20BFN2O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID178153882
Molecular FormulaC14H20BFN2O2
Molecular Weight278.14 g/mol
Exact Mass278.16
IUPAC Name4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C/c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1NC
InChIInChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)10-7-12(18-5)9(8-17)6-11(10)16/h6-8,17-18H,1-5H3/b17-8+
InChIKeyVRUCPBUYIDIXAX-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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Related Compounds

N-(4-fluorobenzyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 129696431
N-(4-fluorobenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 129696491
N-(4-fluorobenzyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 129696502
N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline
CID 138973987
4-fluoro-3-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
CID 57655515
N-ethyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 59535292
N-ethyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 59535342
6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
CID 70890034
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
CID 75486665
N-Methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline hydrochloride
CID 75486671
5-Fluoro-2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 88242438
N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90411214

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 178153882) is 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is [H]/N=C/c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1NC.
What is the InChIKey of 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is VRUCPBUYIDIXAX-CAOOACKPSA-N. The full InChI is InChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)10-7-12(18-5)9(8-17)6-11(10)16/h6-8,17-18H,1-5H3/b17-8+.
What are the key properties of 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-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 4-fluoro-2-methanimidoyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 178153882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).