[4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane

C16H16BCl2FO — CID 58430006

IUPAC[4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane
SMILESCB(C)c1ccc(OCCc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C16H16BCl2FO/c1-17(2)13-5-4-12(10-16(13)20)21-8-7-11-3-6-14(18)15(19)9-11/h3-6,9-10H,7-8H2,1-2H3
InChIKeyKHMSISWPRSLXSV-UHFFFAOYSA-N
MW325.02 g/mol
LogP4.72
Rot. Bonds5

About [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane

[4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane (PubChem CID 58430006) has the molecular formula C16H16BCl2FO and a molecular weight of 325.02 g/mol. Its IUPAC name is [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane.

Molecular Properties

Compound Name[4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane
PubChem CID58430006
Molecular FormulaC16H16BCl2FO
Molecular Weight325.02 g/mol
Exact Mass324.07
IUPAC Name[4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane
SMILESCB(C)c1ccc(OCCc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C16H16BCl2FO/c1-17(2)13-5-4-12(10-16(13)20)21-8-7-11-3-6-14(18)15(19)9-11/h3-6,9-10H,7-8H2,1-2H3
InChIKeyKHMSISWPRSLXSV-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.02
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-fluoro-4-[2-(4-methoxyphenyl)ethoxy]benzene
CID 82727338
1-chloro-2-fluoro-4-[2-(4-nitrophenyl)ethoxy]benzene
CID 82727336
4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline
CID 55258225
[2-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
CID 103003921
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
[2-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]-dimethylborane
CID 58430075
4-[(2S)-3-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropoxy]-2-fluorophenol
CID 67249841
N-[(3-chloro-4-methylphenyl)methyl]-2-(3,4-dichlorophenoxy)ethanamine
CID 67864198
2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone
CID 58429918
[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 60999813
1,2-dichloro-4-[2-(2-fluoro-4-methylphenyl)ethyl]benzene
CID 164873635
[4-[(3,5-dichlorophenyl)methoxymethyl]-2-fluorophenyl]-dimethylborane
CID 58429947

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane?
The IUPAC name of [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane (CID 58430006) is [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane.
What is the SMILES notation for [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane?
The canonical SMILES for [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane is CB(C)c1ccc(OCCc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane?
The InChIKey is KHMSISWPRSLXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BCl2FO/c1-17(2)13-5-4-12(10-16(13)20)21-8-7-11-3-6-14(18)15(19)9-11/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane?
[4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane has a molecular weight of 325.02 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dichlorophenyl)ethoxy]-2-fluorophenyl]-dimethylborane is sourced from PubChem (CID 58430006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).