2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane

C11H11BF4O4 — CID 139609158

IUPAC2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane
SMILESCOC1COB(c2ccc(OC(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C11H11BF4O4/c1-17-8-5-18-12(19-6-8)7-2-3-10(9(13)4-7)20-11(14,15)16/h2-4,8H,5-6H2,1H3
InChIKeyUSAUEKLGIUKYLA-UHFFFAOYSA-N
MW294.01 g/mol
LogP1.48
Rot. Bonds3

About 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane (PubChem CID 139609158) has the molecular formula C11H11BF4O4 and a molecular weight of 294.01 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane
PubChem CID139609158
Molecular FormulaC11H11BF4O4
Molecular Weight294.01 g/mol
Exact Mass294.07
IUPAC Name2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane
SMILESCOC1COB(c2ccc(OC(F)(F)F)c(F)c2)OC1
InChIInChI=1S/C11H11BF4O4/c1-17-8-5-18-12(19-6-8)7-2-3-10(9(13)4-7)20-11(14,15)16/h2-4,8H,5-6H2,1H3
InChIKeyUSAUEKLGIUKYLA-UHFFFAOYSA-N
XLogP1.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.01
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
5-methoxy-2-[4-(4-methoxycyclohexyl)phenyl]-1,3,2-dioxaborinane
CID 139617313
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
5-(hexoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborinane
CID 139609166
CID 175457600
CID 175457600
2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
4-fluoro-2-methoxy-1-(trifluoromethoxy)benzene
CID 131171208
4-(dicyclopropylmethyl)-2-fluoro-1-(trifluoromethoxy)benzene
CID 118196153
2-fluoro-4-(2-iodopropan-2-yl)-1-(trifluoromethoxy)benzene
CID 134444150
[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium
CID 174513039
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane (CID 139609158) is 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane is COC1COB(c2ccc(OC(F)(F)F)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane?
The InChIKey is USAUEKLGIUKYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BF4O4/c1-17-8-5-18-12(19-6-8)7-2-3-10(9(13)4-7)20-11(14,15)16/h2-4,8H,5-6H2,1H3.
What are the key properties of 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane?
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane has a molecular weight of 294.01 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxy-1,3,2-dioxaborinane is sourced from PubChem (CID 139609158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).