2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane

C17H17BClFO3 — CID 139617376

IUPAC2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane
SMILESCCOC1COB(c2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1
InChIInChI=1S/C17H17BClFO3/c1-2-21-15-10-22-18(23-11-15)14-6-3-12(4-7-14)13-5-8-16(19)17(20)9-13/h3-9,15H,2,10-11H2,1H3
InChIKeyGONMUHBBEZINNK-UHFFFAOYSA-N
MW334.58 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane

2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane (PubChem CID 139617376) has the molecular formula C17H17BClFO3 and a molecular weight of 334.58 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane
PubChem CID139617376
Molecular FormulaC17H17BClFO3
Molecular Weight334.58 g/mol
Exact Mass334.09
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane
SMILESCCOC1COB(c2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1
InChIInChI=1S/C17H17BClFO3/c1-2-21-15-10-22-18(23-11-15)14-6-3-12(4-7-14)13-5-8-16(19)17(20)9-13/h3-9,15H,2,10-11H2,1H3
InChIKeyGONMUHBBEZINNK-UHFFFAOYSA-N
XLogP3.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.58
LogP ≤ 53.29
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

5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
CID 139617364
2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
CID 139617290
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane
CID 20653777
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
4-(4-chloro-3-fluorophenyl)aniline
CID 3265089
1-(4-chloro-3-fluorophenyl)-3-(3-ethoxycyclobutyl)propan-2-one
CID 107890536
4-[4-(4-chloro-3-fluorophenyl)phenyl]-1-(4-propylcyclohexyl)silinane
CID 54729316
5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
CID 139617397
1-[5-(4-chloro-3-fluorophenyl)furan-2-yl]-N-methylpropan-1-amine
CID 62633284
5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane
CID 139617313
1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 158500295
2-(4-chloro-3-fluorophenyl)-7-ethyl-9,10-dihydrophenanthrene
CID 139883517

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane (CID 139617376) is 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane is CCOC1COB(c2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane?
The InChIKey is GONMUHBBEZINNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BClFO3/c1-2-21-15-10-22-18(23-11-15)14-6-3-12(4-7-14)13-5-8-16(19)17(20)9-13/h3-9,15H,2,10-11H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane?
2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane has a molecular weight of 334.58 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane is sourced from PubChem (CID 139617376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).