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

C16H16BF2NO2 — CID 59316459

IUPAC[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)c(CNC2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C16H16BF2NO2/c18-15-7-12(17(21)22)8-16(19)14(15)9-20-13-5-10-3-1-2-4-11(10)6-13/h1-4,7-8,13,20-22H,5-6,9H2
InChIKeyLAXYBNFUKWBLNJ-UHFFFAOYSA-N
MW303.12 g/mol
LogP0.90
Rot. Bonds4

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

[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid (PubChem CID 59316459) has the molecular formula C16H16BF2NO2 and a molecular weight of 303.12 g/mol. Its IUPAC name is [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid
PubChem CID59316459
Molecular FormulaC16H16BF2NO2
Molecular Weight303.12 g/mol
Exact Mass303.12
IUPAC Name[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)c(CNC2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C16H16BF2NO2/c18-15-7-12(17(21)22)8-16(19)14(15)9-20-13-5-10-3-1-2-4-11(10)6-13/h1-4,7-8,13,20-22H,5-6,9H2
InChIKeyLAXYBNFUKWBLNJ-UHFFFAOYSA-N
XLogP0.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3,5-difluorophenyl]boronic acid
CID 58276287
N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 62539237
5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 81300561
5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol
CID 11779289
4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-4-fluorophenyl]benzamide;hydrochloride
CID 68604408
1-(2,4-difluorophenyl)-2-(2,3-dihydro-1H-inden-2-ylamino)ethanol
CID 103776797
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 103780736
4-[3-[3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid
CID 67160519
3-chloro-4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-fluorophenyl]benzamide
CID 24945882
5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 114009348
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 114008920
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 107849884

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid?
The IUPAC name of [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid (CID 59316459) is [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid.
What is the SMILES notation for [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid?
The canonical SMILES for [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid is OB(O)c1cc(F)c(CNC2Cc3ccccc3C2)c(F)c1.
What is the InChIKey of [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid?
The InChIKey is LAXYBNFUKWBLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BF2NO2/c18-15-7-12(17(21)22)8-16(19)14(15)9-20-13-5-10-3-1-2-4-11(10)6-13/h1-4,7-8,13,20-22H,5-6,9H2.
What are the key properties of [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid?
[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid has a molecular weight of 303.12 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid is sourced from PubChem (CID 59316459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).