2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H14BClF2O2 — CID 121229119

IUPAC2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)c(Cl)c2F)OC1(C)C
InChIInChI=1S/C12H14BClF2O2/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(15)9(14)10(7)16/h5-6H,1-4H3
InChIKeyPUCLINFAOTWCAU-UHFFFAOYSA-N
MW274.50 g/mol
LogP2.92
Rot. Bonds1

About 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 121229119) has the molecular formula C12H14BClF2O2 and a molecular weight of 274.50 g/mol. Its IUPAC name is 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID121229119
Molecular FormulaC12H14BClF2O2
Molecular Weight274.50 g/mol
Exact Mass274.07
IUPAC Name2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)c(Cl)c2F)OC1(C)C
InChIInChI=1S/C12H14BClF2O2/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(15)9(14)10(7)16/h5-6H,1-4H3
InChIKeyPUCLINFAOTWCAU-UHFFFAOYSA-N
XLogP2.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 23005421
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CID 53425967
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CID 57193946
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CID 57416222
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CID 10037225
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CID 16217652
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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 121229119) is 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)c(Cl)c2F)OC1(C)C.
What is the InChIKey of 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PUCLINFAOTWCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BClF2O2/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(15)9(14)10(7)16/h5-6H,1-4H3.
What are the key properties of 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 274.50 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 121229119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).