1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid

C19H16BrF2NO4 — CID 166339860

IUPAC1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid
SMILESCOc1cccc2c1CCC2(NC(=O)C(F)(F)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C19H16BrF2NO4/c1-27-15-7-3-6-14-13(15)8-9-18(14,17(25)26)23-16(24)19(21,22)11-4-2-5-12(20)10-11/h2-7,10H,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyNQGJLOMEMOBAPR-UHFFFAOYSA-N
MW440.24 g/mol
LogP3.59
Rot. Bonds5

About 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid

1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid (PubChem CID 166339860) has the molecular formula C19H16BrF2NO4 and a molecular weight of 440.24 g/mol. Its IUPAC name is 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid
PubChem CID166339860
Molecular FormulaC19H16BrF2NO4
Molecular Weight440.24 g/mol
Exact Mass439.02
IUPAC Name1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid
SMILESCOc1cccc2c1CCC2(NC(=O)C(F)(F)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C19H16BrF2NO4/c1-27-15-7-3-6-14-13(15)8-9-18(14,17(25)26)23-16(24)19(21,22)11-4-2-5-12(20)10-11/h2-7,10H,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyNQGJLOMEMOBAPR-UHFFFAOYSA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid (CID 166339860) is 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid is COc1cccc2c1CCC2(NC(=O)C(F)(F)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is NQGJLOMEMOBAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2NO4/c1-27-15-7-3-6-14-13(15)8-9-18(14,17(25)26)23-16(24)19(21,22)11-4-2-5-12(20)10-11/h2-7,10H,8-9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid?
1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 440.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromophenyl)-2,2-difluoroacetyl]amino]-4-methoxy-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 166339860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).