1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid

C17H16FNO2 — CID 116531268

IUPAC1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid
SMILESO=C(O)C1(NCc2ccccc2)CCc2cc(F)ccc21
InChIInChI=1S/C17H16FNO2/c18-14-6-7-15-13(10-14)8-9-17(15,16(20)21)19-11-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,20,21)
InChIKeyVJZYKAAIRJUEFP-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.84
Rot. Bonds4

About 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid

1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid (PubChem CID 116531268) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid
PubChem CID116531268
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid
SMILESO=C(O)C1(NCc2ccccc2)CCc2cc(F)ccc21
InChIInChI=1S/C17H16FNO2/c18-14-6-7-15-13(10-14)8-9-17(15,16(20)21)19-11-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,20,21)
InChIKeyVJZYKAAIRJUEFP-UHFFFAOYSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid (CID 116531268) is 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid is O=C(O)C1(NCc2ccccc2)CCc2cc(F)ccc21.
What is the InChIKey of 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is VJZYKAAIRJUEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-14-6-7-15-13(10-14)8-9-17(15,16(20)21)19-11-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,20,21).
What are the key properties of 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid?
1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-5-fluoro-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 116531268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).