[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid

C13H11BF2O — CID 58430116

IUPAC[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid
SMILESCB(O)c1ccc(-c2cccc(F)c2)cc1F
InChIInChI=1S/C13H11BF2O/c1-14(17)12-6-5-10(8-13(12)16)9-3-2-4-11(15)7-9/h2-8,17H,1H3
InChIKeyFFBMIVQKEQQMSO-UHFFFAOYSA-N
MW232.04 g/mol
LogP2.45
Rot. Bonds2

About [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid

[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid (PubChem CID 58430116) has the molecular formula C13H11BF2O and a molecular weight of 232.04 g/mol. Its IUPAC name is [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid.

Molecular Properties

Compound Name[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid
PubChem CID58430116
Molecular FormulaC13H11BF2O
Molecular Weight232.04 g/mol
Exact Mass232.09
IUPAC Name[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid
SMILESCB(O)c1ccc(-c2cccc(F)c2)cc1F
InChIInChI=1S/C13H11BF2O/c1-14(17)12-6-5-10(8-13(12)16)9-3-2-4-11(15)7-9/h2-8,17H,1H3
InChIKeyFFBMIVQKEQQMSO-UHFFFAOYSA-N
XLogP2.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1,4-bis(3-fluorophenyl)benzene
CID 58392571
(4-chloro-2-fluorophenyl)-methylborinic acid;ethane
CID 177151363
[2-fluoro-4-(3-fluorophenyl)phenyl]borane
CID 88897017
4-(3-fluorophenyl)-N,N-dimethylaniline
CID 54450896
(2-fluorophenyl)-methylborinic acid
CID 123369063
1-[5-(1,2-dihydroxyethyl)-2-[2-fluoro-4-(3-fluorophenyl)phenyl]-1,3,2-dioxaborolan-4-yl]ethane-1,2-diol;[2-fluoro-4-(3-fluorophenyl)phenyl]boronic acid;hexane-1,2,3,4,5,6-hexol
CID 158720236
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
1-[2-chloro-4-(3-fluorophenyl)phenyl]ethanone
CID 82770292
2-fluoro-4-[3-[[5-(3-fluorophenyl)-2-methylphenyl]methyl]-4-methylphenyl]-1-methylbenzene
CID 174288764
[2-(3-chlorophenyl)-4-fluorophenyl]boronic acid
CID 142746924
ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129
1-fluoro-3-(3-fluorophenyl)-5-methylbenzene
CID 46313952

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid?
The IUPAC name of [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid (CID 58430116) is [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid.
What is the SMILES notation for [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid?
The canonical SMILES for [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid is CB(O)c1ccc(-c2cccc(F)c2)cc1F.
What is the InChIKey of [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid?
The InChIKey is FFBMIVQKEQQMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BF2O/c1-14(17)12-6-5-10(8-13(12)16)9-3-2-4-11(15)7-9/h2-8,17H,1H3.
What are the key properties of [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid?
[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid has a molecular weight of 232.04 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid is sourced from PubChem (CID 58430116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).