[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate

C37H29Br2Cl4F6N3O3S — CID 158880564

IUPAC[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C19H15BrCl2F3NO3S.C18H14BrCl2F3N2/c1-30(27,28)29-9-12-3-2-11(4-16(12)20)17-8-18(10-26-17,19(23,24)25)13-5-14(21)7-15(22)6-13;19-15-3-10(1-2-11(15)8-25)16-7-17(9-26-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h2-7H,8-10H2,1H3;1-6H,7-9,25H2
InChIKeyJCZBSGIYSVZZPT-UHFFFAOYSA-N
MW1011.33 g/mol
LogP11.83
Rot. Bonds8

About [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate

[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate (PubChem CID 158880564) has the molecular formula C37H29Br2Cl4F6N3O3S and a molecular weight of 1011.33 g/mol. Its IUPAC name is [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate
PubChem CID158880564
Molecular FormulaC37H29Br2Cl4F6N3O3S
Molecular Weight1011.33 g/mol
Exact Mass1006.90
IUPAC Name[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C19H15BrCl2F3NO3S.C18H14BrCl2F3N2/c1-30(27,28)29-9-12-3-2-11(4-16(12)20)17-8-18(10-26-17,19(23,24)25)13-5-14(21)7-15(22)6-13;19-15-3-10(1-2-11(15)8-25)16-7-17(9-26-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h2-7H,8-10H2,1H3;1-6H,7-9,25H2
InChIKeyJCZBSGIYSVZZPT-UHFFFAOYSA-N
XLogP11.83
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.33
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate?
The IUPAC name of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate (CID 158880564) is [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate?
The canonical SMILES for [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate?
The InChIKey is JCZBSGIYSVZZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl2F3NO3S.C18H14BrCl2F3N2/c1-30(27,28)29-9-12-3-2-11(4-16(12)20)17-8-18(10-26-17,19(23,24)25)13-5-14(21)7-15(22)6-13;19-15-3-10(1-2-11(15)8-25)16-7-17(9-26-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h2-7H,8-10H2,1H3;1-6H,7-9,25H2.
What are the key properties of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate?
[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate has a molecular weight of 1011.33 g/mol, XLogP of 11.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanamine;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 158880564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).