[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid

C14H6BF9O3 — CID 58444589

IUPAC[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)c(C(F)(F)Oc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C14H6BF9O3/c16-7-1-5(15(25)26)2-8(17)12(7)14(23,24)27-6-3-9(18)11(10(19)4-6)13(20,21)22/h1-4,25-26H
InChIKeyYEELAXBNMXRWNS-UHFFFAOYSA-N
MW403.99 g/mol
LogP3.07
Rot. Bonds4

About [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid

[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid (PubChem CID 58444589) has the molecular formula C14H6BF9O3 and a molecular weight of 403.99 g/mol. Its IUPAC name is [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid
PubChem CID58444589
Molecular FormulaC14H6BF9O3
Molecular Weight403.99 g/mol
Exact Mass404.03
IUPAC Name[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)c(C(F)(F)Oc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C14H6BF9O3/c16-7-1-5(15(25)26)2-8(17)12(7)14(23,24)27-6-3-9(18)11(10(19)4-6)13(20,21)22/h1-4,25-26H
InChIKeyYEELAXBNMXRWNS-UHFFFAOYSA-N
XLogP3.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.99
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid
CID 172764620
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene
CID 122542654
5-[difluoro-(2-fluorophenyl)methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 134474831
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol
CID 87064800
5-bromo-2-[[3,5-difluoro-4-(trifluoromethylsulfanyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 58756020
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
CID 90210819
5-chloro-2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 58738373
2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene
CID 134273829
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-fluorophenyl)benzene
CID 58738459

Frequently Asked Questions

What is the IUPAC name of [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid?
The IUPAC name of [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid (CID 58444589) is [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid.
What is the SMILES notation for [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid?
The canonical SMILES for [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid is OB(O)c1cc(F)c(C(F)(F)Oc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid?
The InChIKey is YEELAXBNMXRWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BF9O3/c16-7-1-5(15(25)26)2-8(17)12(7)14(23,24)27-6-3-9(18)11(10(19)4-6)13(20,21)22/h1-4,25-26H.
What are the key properties of [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid?
[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid has a molecular weight of 403.99 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid is sourced from PubChem (CID 58444589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).