2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C12H16BClFNO2 — CID 51034569

IUPAC2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(F)cc(N)c2Cl)OC1(C)C
InChIInChI=1S/C12H16BClFNO2/c1-11(2)12(3,4)18-13(17-11)8-5-7(15)6-9(16)10(8)14/h5-6H,16H2,1-4H3
InChIKeyLXMXPKGROLGLJT-UHFFFAOYSA-N
MW271.53 g/mol
LogP2.36
Rot. Bonds1

About 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 51034569) has the molecular formula C12H16BClFNO2 and a molecular weight of 271.53 g/mol. Its IUPAC name is 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID51034569
Molecular FormulaC12H16BClFNO2
Molecular Weight271.53 g/mol
Exact Mass271.09
IUPAC Name2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(F)cc(N)c2Cl)OC1(C)C
InChIInChI=1S/C12H16BClFNO2/c1-11(2)12(3,4)18-13(17-11)8-5-7(15)6-9(16)10(8)14/h5-6H,16H2,1-4H3
InChIKeyLXMXPKGROLGLJT-UHFFFAOYSA-N
XLogP2.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.53
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 51034569) is 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc(F)cc(N)c2Cl)OC1(C)C.
What is the InChIKey of 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is LXMXPKGROLGLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BClFNO2/c1-11(2)12(3,4)18-13(17-11)8-5-7(15)6-9(16)10(8)14/h5-6H,16H2,1-4H3.
What are the key properties of 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 271.53 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 51034569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).