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

C19H21BClFO3 — CID 163281441

IUPAC2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCc3cccc(F)c3)c(Cl)c2)OC1(C)C
InChIInChI=1S/C19H21BClFO3/c1-18(2)19(3,4)25-20(24-18)14-8-9-17(16(21)11-14)23-12-13-6-5-7-15(22)10-13/h5-11H,12H2,1-4H3
InChIKeyPSOVLLCDRXGTDJ-UHFFFAOYSA-N
MW362.64 g/mol
LogP4.36
Rot. Bonds4

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

2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163281441) has the molecular formula C19H21BClFO3 and a molecular weight of 362.64 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163281441
Molecular FormulaC19H21BClFO3
Molecular Weight362.64 g/mol
Exact Mass362.13
IUPAC Name2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCc3cccc(F)c3)c(Cl)c2)OC1(C)C
InChIInChI=1S/C19H21BClFO3/c1-18(2)19(3,4)25-20(24-18)14-8-9-17(16(21)11-14)23-12-13-6-5-7-15(22)10-13/h5-11H,12H2,1-4H3
InChIKeyPSOVLLCDRXGTDJ-UHFFFAOYSA-N
XLogP4.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772488
2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 114264310
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249425
3-chloro-4-[(3-fluorophenyl)methoxy]benzenesulfonyl chloride
CID 43108388
4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123913213
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163281441) is 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCc3cccc(F)c3)c(Cl)c2)OC1(C)C.
What is the InChIKey of 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PSOVLLCDRXGTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BClFO3/c1-18(2)19(3,4)25-20(24-18)14-8-9-17(16(21)11-14)23-12-13-6-5-7-15(22)10-13/h5-11H,12H2,1-4H3.
What are the key properties of 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 362.64 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163281441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).