2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid

C17H14BrFO2 — CID 65409108

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)ccc2Br)Cc2ccccc2C1
InChIInChI=1S/C17H14BrFO2/c18-15-6-5-14(19)7-13(15)10-17(16(20)21)8-11-3-1-2-4-12(11)9-17/h1-7H,8-10H2,(H,20,21)
InChIKeyKUTXQYLSIGHDKO-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.00
Rot. Bonds3

About 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid

2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 65409108) has the molecular formula C17H14BrFO2 and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID65409108
Molecular FormulaC17H14BrFO2
Molecular Weight349.20 g/mol
Exact Mass348.02
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)ccc2Br)Cc2ccccc2C1
InChIInChI=1S/C17H14BrFO2/c18-15-6-5-14(19)7-13(15)10-17(16(20)21)8-11-3-1-2-4-12(11)9-17/h1-7H,8-10H2,(H,20,21)
InChIKeyKUTXQYLSIGHDKO-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid (CID 65409108) is 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid is O=C(O)C1(Cc2cc(F)ccc2Br)Cc2ccccc2C1.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is KUTXQYLSIGHDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO2/c18-15-6-5-14(19)7-13(15)10-17(16(20)21)8-11-3-1-2-4-12(11)9-17/h1-7H,8-10H2,(H,20,21).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid?
2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 349.20 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 65409108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).