2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

C13H17BClFO2 — CID 102592405

IUPAC2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCc1cc(Cl)c(F)c(B2OC(C)CC(C)(C)O2)c1
InChIInChI=1S/C13H17BClFO2/c1-8-5-10(12(16)11(15)6-8)14-17-9(2)7-13(3,4)18-14/h5-6,9H,7H2,1-4H3
InChIKeyXUXNHFHJPZOXOA-UHFFFAOYSA-N
MW270.54 g/mol
LogP3.09
Rot. Bonds1

About 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 102592405) has the molecular formula C13H17BClFO2 and a molecular weight of 270.54 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID102592405
Molecular FormulaC13H17BClFO2
Molecular Weight270.54 g/mol
Exact Mass270.10
IUPAC Name2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCc1cc(Cl)c(F)c(B2OC(C)CC(C)(C)O2)c1
InChIInChI=1S/C13H17BClFO2/c1-8-5-10(12(16)11(15)6-8)14-17-9(2)7-13(3,4)18-14/h5-6,9H,7H2,1-4H3
InChIKeyXUXNHFHJPZOXOA-UHFFFAOYSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866417
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
CID 53433612
(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99770919
(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99865982
2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53406356
4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 102388521
(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99779837
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866428

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 102592405) is 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is Cc1cc(Cl)c(F)c(B2OC(C)CC(C)(C)O2)c1.
What is the InChIKey of 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is XUXNHFHJPZOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BClFO2/c1-8-5-10(12(16)11(15)6-8)14-17-9(2)7-13(3,4)18-14/h5-6,9H,7H2,1-4H3.
What are the key properties of 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane has a molecular weight of 270.54 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 102592405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).