2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H17BClFO2 — CID 163272203

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2cccc(Cl)c2F)OC1(C)C
InChIInChI=1S/C13H17BClFO2/c1-12(2)13(3,4)18-14(17-12)8-9-6-5-7-10(15)11(9)16/h5-7H,8H2,1-4H3
InChIKeyPAXOPNWUOAMUHG-UHFFFAOYSA-N
MW270.54 g/mol
LogP3.65
Rot. Bonds2

About 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163272203) has the molecular formula C13H17BClFO2 and a molecular weight of 270.54 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163272203
Molecular FormulaC13H17BClFO2
Molecular Weight270.54 g/mol
Exact Mass270.10
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2cccc(Cl)c2F)OC1(C)C
InChIInChI=1S/C13H17BClFO2/c1-12(2)13(3,4)18-14(17-12)8-9-6-5-7-10(15)11(9)16/h5-7H,8H2,1-4H3
InChIKeyPAXOPNWUOAMUHG-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.54
LogP ≤ 53.65
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

(3-chloro-2-fluorophenyl)methylboronic acid
CID 102861439
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-amine
CID 82805455
1-(3-bromo-2-methylpropyl)-3-chloro-2-fluorobenzene
CID 102863780
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110
1-chloro-3-(4-chloro-2-methylpentyl)-2-fluorobenzene
CID 102862274
N-[(3-chloro-2-fluorophenyl)methyl]-3-methyloxolan-3-amine
CID 115768576
5-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-oxazole
CID 90396876
1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
1-chloro-3-(4-chlorobutyl)-2-fluorobenzene
CID 102862230
2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine
CID 114489584

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163272203) is 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(Cc2cccc(Cl)c2F)OC1(C)C.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PAXOPNWUOAMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BClFO2/c1-12(2)13(3,4)18-14(17-12)8-9-6-5-7-10(15)11(9)16/h5-7H,8H2,1-4H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 270.54 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163272203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).