4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one

C44H45BrCl4F6N2O2 — CID 159558885

IUPAC4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one
SMILESCC(=O)CCc1ccc(Br)cc1C.CC(=O)CCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCNC1
InChIInChI=1S/C22H22Cl2F3NO.C11H13BrO.C11H10Cl2F3N/c1-14-9-20(6-5-16(14)4-3-15(2)29)28-8-7-21(13-28,22(25,26)27)17-10-18(23)12-19(24)11-17;1-8-7-11(12)6-5-10(8)4-3-9(2)13;12-8-3-7(4-9(13)5-8)10(11(14,15)16)1-2-17-6-10/h5-6,9-12H,3-4,7-8,13H2,1-2H3;5-7H,3-4H2,1-2H3;3-5,17H,1-2,6H2
InChIKeyMGIQXLZFAJJVGS-UHFFFAOYSA-N
MW969.56 g/mol
LogP13.60
Rot. Bonds9

About 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one

4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one (PubChem CID 159558885) has the molecular formula C44H45BrCl4F6N2O2 and a molecular weight of 969.56 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one
PubChem CID159558885
Molecular FormulaC44H45BrCl4F6N2O2
Molecular Weight969.56 g/mol
Exact Mass966.13
IUPAC Name4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one
SMILESCC(=O)CCc1ccc(Br)cc1C.CC(=O)CCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCNC1
InChIInChI=1S/C22H22Cl2F3NO.C11H13BrO.C11H10Cl2F3N/c1-14-9-20(6-5-16(14)4-3-15(2)29)28-8-7-21(13-28,22(25,26)27)17-10-18(23)12-19(24)11-17;1-8-7-11(12)6-5-10(8)4-3-9(2)13;12-8-3-7(4-9(13)5-8)10(11(14,15)16)1-2-17-6-10/h5-6,9-12H,3-4,7-8,13H2,1-2H3;5-7H,3-4H2,1-2H3;3-5,17H,1-2,6H2
InChIKeyMGIQXLZFAJJVGS-UHFFFAOYSA-N
XLogP13.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.56
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one?
The IUPAC name of 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one (CID 159558885) is 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one is CC(=O)CCc1ccc(Br)cc1C.CC(=O)CCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCNC1.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one?
The InChIKey is MGIQXLZFAJJVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3NO.C11H13BrO.C11H10Cl2F3N/c1-14-9-20(6-5-16(14)4-3-15(2)29)28-8-7-21(13-28,22(25,26)27)17-10-18(23)12-19(24)11-17;1-8-7-11(12)6-5-10(8)4-3-9(2)13;12-8-3-7(4-9(13)5-8)10(11(14,15)16)1-2-17-6-10/h5-6,9-12H,3-4,7-8,13H2,1-2H3;5-7H,3-4H2,1-2H3;3-5,17H,1-2,6H2.
What are the key properties of 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one?
4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one has a molecular weight of 969.56 g/mol, XLogP of 13.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)butan-2-one;3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine;4-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]butan-2-one is sourced from PubChem (CID 159558885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).