[4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid

C17H17BF2O2 — CID 58276287

IUPAC[4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)c(CCC2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C17H17BF2O2/c19-16-9-14(18(21)22)10-17(20)15(16)6-5-11-7-12-3-1-2-4-13(12)8-11/h1-4,9-11,21-22H,5-8H2
InChIKeyJFRPJXKQSHCPDZ-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.99
Rot. Bonds4

About [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid

[4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid (PubChem CID 58276287) has the molecular formula C17H17BF2O2 and a molecular weight of 302.13 g/mol. Its IUPAC name is [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid
PubChem CID58276287
Molecular FormulaC17H17BF2O2
Molecular Weight302.13 g/mol
Exact Mass302.13
IUPAC Name[4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)c(CCC2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C17H17BF2O2/c19-16-9-14(18(21)22)10-17(20)15(16)6-5-11-7-12-3-1-2-4-13(12)8-11/h1-4,9-11,21-22H,5-8H2
InChIKeyJFRPJXKQSHCPDZ-UHFFFAOYSA-N
XLogP1.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid?
The IUPAC name of [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid (CID 58276287) is [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid.
What is the SMILES notation for [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid?
The canonical SMILES for [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid is OB(O)c1cc(F)c(CCC2Cc3ccccc3C2)c(F)c1.
What is the InChIKey of [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid?
The InChIKey is JFRPJXKQSHCPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF2O2/c19-16-9-14(18(21)22)10-17(20)15(16)6-5-11-7-12-3-1-2-4-13(12)8-11/h1-4,9-11,21-22H,5-8H2.
What are the key properties of [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid?
[4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid has a molecular weight of 302.13 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid is sourced from PubChem (CID 58276287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).