5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane

C57H45BBr3ClF7IN8O6S3 — CID 158300761

IUPAC5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane
SMILESCI.Cn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1.Nc1c(F)cccc1F.O=C(Cl)c1ccc(Br)s1.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1.O=C(O)c1ccc(Br)s1
InChIInChI=1S/C11H6BrF2NOS.C10H10BFN2O2.C10H9FN2.C9H7FN2.C6H5F2N.C5H2BrClOS.C5H3BrO2S.CH3I/c12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;1-13-7-6-10(12-13)8-4-2-3-5-9(8)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9;7-4-2-1-3-5(8)6(4)9;2*6-4-2-1-3(9-4)5(7)8;1-2/h1-5H,(H,15,16);2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12);1-3H,9H2;1-2H;1-2H,(H,7,8);1H3
InChIKeyGMLWREZGVLIAGI-UHFFFAOYSA-N
MW1580.10 g/mol
LogP16.09
Rot. Bonds8

About 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane

5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane (PubChem CID 158300761) has the molecular formula C57H45BBr3ClF7IN8O6S3 and a molecular weight of 1580.10 g/mol. Its IUPAC name is 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane.

Molecular Properties

Compound Name5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane
PubChem CID158300761
Molecular FormulaC57H45BBr3ClF7IN8O6S3
Molecular Weight1580.10 g/mol
Exact Mass1575.89
IUPAC Name5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane
SMILESCI.Cn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1.Nc1c(F)cccc1F.O=C(Cl)c1ccc(Br)s1.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1.O=C(O)c1ccc(Br)s1
InChIInChI=1S/C11H6BrF2NOS.C10H10BFN2O2.C10H9FN2.C9H7FN2.C6H5F2N.C5H2BrClOS.C5H3BrO2S.CH3I/c12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;1-13-7-6-10(12-13)8-4-2-3-5-9(8)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9;7-4-2-1-3-5(8)6(4)9;2*6-4-2-1-3(9-4)5(7)8;1-2/h1-5H,(H,15,16);2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12);1-3H,9H2;1-2H;1-2H,(H,7,8);1H3
InChIKeyGMLWREZGVLIAGI-UHFFFAOYSA-N
XLogP16.09
TPSA214.27 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001580.10
LogP ≤ 516.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane?
The IUPAC name of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane (CID 158300761) is 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane.
What is the SMILES notation for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane?
The canonical SMILES for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane is CI.Cn1ccc(-c2ccccc2F)n1.Cn1nc(-c2ccccc2F)cc1B(O)O.Fc1ccccc1-c1ccn[nH]1.Nc1c(F)cccc1F.O=C(Cl)c1ccc(Br)s1.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1.O=C(O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane?
The InChIKey is GMLWREZGVLIAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF2NOS.C10H10BFN2O2.C10H9FN2.C9H7FN2.C6H5F2N.C5H2BrClOS.C5H3BrO2S.CH3I/c12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12;1-13-7-6-10(12-13)8-4-2-3-5-9(8)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9;7-4-2-1-3-5(8)6(4)9;2*6-4-2-1-3(9-4)5(7)8;1-2/h1-5H,(H,15,16);2-6,15-16H,1H3;2-7H,1H3;1-6H,(H,11,12);1-3H,9H2;1-2H;1-2H,(H,7,8);1H3.
What are the key properties of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane?
5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane has a molecular weight of 1580.10 g/mol, XLogP of 16.09, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;5-bromothiophene-2-carbonyl chloride;5-bromothiophene-2-carboxylic acid;2,6-difluoroaniline;3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane is sourced from PubChem (CID 158300761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).