[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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Related Compounds

[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid
CID 59316459
2-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-indene
CID 142814564
2-(fluoromethyl)-2,3-dihydro-1H-indene
CID 90836349
2-[2-(2,6-difluoro-4-propylphenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849671
2,3-dihydro-1H-inden-2-ylmethanol;ethane
CID 91145840
3-N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorobenzene-1,3-dicarboxamide
CID 166285299
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848702
5-[3-[3-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-fluorophenyl]phenyl]-1H-1,2,4-triazole;hydrochloride
CID 159516173
[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid
CID 58807415
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]propan-2-amine
CID 115906594
(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)methanol
CID 23292331
[3-(cyclopropylmethoxy)-5-fluorophenyl]boronic acid
CID 81332154

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).