2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline

C16H23BClFN2O2 — CID 170814535

IUPAC2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
SMILESCNCC(=Cc1cc(F)cc(Cl)c1N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BClFN2O2/c1-15(2)16(3,4)23-17(22-15)11(9-21-5)6-10-7-12(19)8-13(18)14(10)20/h6-8,21H,9,20H2,1-5H3
InChIKeyBZNYDJHEOAGBKW-UHFFFAOYSA-N
MW340.64 g/mol
LogP3.30
Rot. Bonds4

About 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline

2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline (PubChem CID 170814535) has the molecular formula C16H23BClFN2O2 and a molecular weight of 340.64 g/mol. Its IUPAC name is 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
PubChem CID170814535
Molecular FormulaC16H23BClFN2O2
Molecular Weight340.64 g/mol
Exact Mass340.15
IUPAC Name2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
SMILESCNCC(=Cc1cc(F)cc(Cl)c1N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BClFN2O2/c1-15(2)16(3,4)23-17(22-15)11(9-21-5)6-10-7-12(19)8-13(18)14(10)20/h6-8,21H,9,20H2,1-5H3
InChIKeyBZNYDJHEOAGBKW-UHFFFAOYSA-N
XLogP3.30
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.64
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814037
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
5-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814077
2-chloro-4-fluoro-6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170801393
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
2-methyl-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814206
6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
CID 170814597
3-(2-fluoro-5-methylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814012
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-amine
CID 170814308
3-(2-chloro-5-methoxyphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814345
3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815395
4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline?
The IUPAC name of 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline (CID 170814535) is 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline.
What is the SMILES notation for 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline?
The canonical SMILES for 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline is CNCC(=Cc1cc(F)cc(Cl)c1N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline?
The InChIKey is BZNYDJHEOAGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BClFN2O2/c1-15(2)16(3,4)23-17(22-15)11(9-21-5)6-10-7-12(19)8-13(18)14(10)20/h6-8,21H,9,20H2,1-5H3.
What are the key properties of 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline?
2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline has a molecular weight of 340.64 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline is sourced from PubChem (CID 170814535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).