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

C37H28Br2Cl4F6N2O4S — CID 162250938

IUPAC[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanol;[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.OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C19H15BrCl2F3NO3S.C18H13BrCl2F3NO/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)8-26)16-7-17(9-25-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h2-7H,8-10H2,1H3;1-6,26H,7-9H2
InChIKeyZXZCYOFTEYTPLT-UHFFFAOYSA-N
MW1012.32 g/mol
LogP11.87
Rot. Bonds8

About [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanol;[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]methanol;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate (PubChem CID 162250938) has the molecular formula C37H28Br2Cl4F6N2O4S and a molecular weight of 1012.32 g/mol. Its IUPAC name is [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanol;[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]methanol;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate
PubChem CID162250938
Molecular FormulaC37H28Br2Cl4F6N2O4S
Molecular Weight1012.32 g/mol
Exact Mass1007.88
IUPAC Name[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanol;[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.OCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C19H15BrCl2F3NO3S.C18H13BrCl2F3NO/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)8-26)16-7-17(9-25-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h2-7H,8-10H2,1H3;1-6,26H,7-9H2
InChIKeyZXZCYOFTEYTPLT-UHFFFAOYSA-N
XLogP11.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.32
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]methanol;[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]methanol;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate (CID 162250938) is [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanol;[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]methanol;[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]methanol;[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.OCc1ccc(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]methanol;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate?
The InChIKey is ZXZCYOFTEYTPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl2F3NO3S.C18H13BrCl2F3NO/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)8-26)16-7-17(9-25-16,18(22,23)24)12-4-13(20)6-14(21)5-12/h2-7H,8-10H2,1H3;1-6,26H,7-9H2.
What are the key properties of [2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methanol;[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]methanol;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate has a molecular weight of 1012.32 g/mol, XLogP of 11.87, 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]methanol;[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 162250938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).