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

C19H20BClF2O3 — CID 114264310

IUPAC2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(COc3cc(F)ccc3Cl)ccc2F)OC1(C)C
InChIInChI=1S/C19H20BClF2O3/c1-18(2)19(3,4)26-20(25-18)14-9-12(5-8-16(14)23)11-24-17-10-13(22)6-7-15(17)21/h5-10H,11H2,1-4H3
InChIKeyTTZRUCCOFPEWTE-UHFFFAOYSA-N
MW380.63 g/mol
LogP4.50
Rot. Bonds4

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

2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 114264310) has the molecular formula C19H20BClF2O3 and a molecular weight of 380.63 g/mol. Its IUPAC name is 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID114264310
Molecular FormulaC19H20BClF2O3
Molecular Weight380.63 g/mol
Exact Mass380.12
IUPAC Name2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(COc3cc(F)ccc3Cl)ccc2F)OC1(C)C
InChIInChI=1S/C19H20BClF2O3/c1-18(2)19(3,4)26-20(25-18)14-9-12(5-8-16(14)23)11-24-17-10-13(22)6-7-15(17)21/h5-10H,11H2,1-4H3
InChIKeyTTZRUCCOFPEWTE-UHFFFAOYSA-N
XLogP4.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249691
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772488
1,4-dichloro-2-[(3-fluorophenyl)methoxy]benzene
CID 71651487
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
1-chloro-2-fluoro-4-[(5-fluoro-2-methylphenoxy)methyl]benzene
CID 107888398
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
1-(4-chlorophenyl)-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methylmethanamine
CID 113249472
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702
4-chloro-3-[(4-fluorophenyl)methoxy]phenol
CID 155746244
4-chloro-3-[(3-chloro-4-fluorophenyl)methoxy]aniline
CID 103037684

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 114264310) is 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(COc3cc(F)ccc3Cl)ccc2F)OC1(C)C.
What is the InChIKey of 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TTZRUCCOFPEWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BClF2O3/c1-18(2)19(3,4)26-20(25-18)14-9-12(5-8-16(14)23)11-24-17-10-13(22)6-7-15(17)21/h5-10H,11H2,1-4H3.
What are the key properties of 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 380.63 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 114264310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).