2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H19BClF3O2 — CID 172645151

IUPAC2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(C3CC3)cc(Cl)c2C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H19BClF3O2/c1-14(2)15(3,4)23-17(22-14)11-7-10(9-5-6-9)8-12(18)13(11)16(19,20)21/h7-9H,5-6H2,1-4H3
InChIKeyLLQCQVXYQSFVGP-UHFFFAOYSA-N
MW346.59 g/mol
LogP4.54
Rot. Bonds2

About 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 172645151) has the molecular formula C16H19BClF3O2 and a molecular weight of 346.59 g/mol. Its IUPAC name is 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID172645151
Molecular FormulaC16H19BClF3O2
Molecular Weight346.59 g/mol
Exact Mass346.11
IUPAC Name2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(C3CC3)cc(Cl)c2C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H19BClF3O2/c1-14(2)15(3,4)23-17(22-14)11-7-10(9-5-6-9)8-12(18)13(11)16(19,20)21/h7-9H,5-6H2,1-4H3
InChIKeyLLQCQVXYQSFVGP-UHFFFAOYSA-N
XLogP4.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.59
LogP ≤ 54.54
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

2-[4-cyclopropyl-5-fluoro-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644416
2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
CID 172643989
5-chloro-4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172644796
2-(4-cyclopropyl-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521522
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 172643950
1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 164662507
2-[2-chloro-4-(trifluoromethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142574077
2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023643
2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 169249194
2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645567
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895810

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 172645151) is 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(C3CC3)cc(Cl)c2C(F)(F)F)OC1(C)C.
What is the InChIKey of 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LLQCQVXYQSFVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BClF3O2/c1-14(2)15(3,4)23-17(22-14)11-7-10(9-5-6-9)8-12(18)13(11)16(19,20)21/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 346.59 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 172645151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).