3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one

C78H68Cl3F13O3 — CID 91546234

IUPAC3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(Cl)cc(Cl)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(F)c(F)c(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C26H23Cl2F3O.C26H23ClF4O.C26H22F6O/c1-15(2)8-25(16(3)32)21-10-18(17-4-6-22(7-5-17)26(29,30)31)9-19(11-21)20-12-23(27)14-24(28)13-20;1-15(2)10-23(16(3)32)21-12-19(17-4-7-22(8-5-17)26(29,30)31)11-20(13-21)18-6-9-24(27)25(28)14-18;1-14(2)8-22(15(3)33)20-10-17(16-4-6-21(7-5-16)26(30,31)32)9-18(11-20)19-12-23(27)25(29)24(28)13-19/h4-7,9-15,25H,8H2,1-3H3;4-9,11-15,23H,10H2,1-3H3;4-7,9-14,22H,8H2,1-3H3
InChIKeyUVBWMSUXTSCENJ-UHFFFAOYSA-N
MW1406.73 g/mol
LogP25.79
Rot. Bonds18

About 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one

3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one (PubChem CID 91546234) has the molecular formula C78H68Cl3F13O3 and a molecular weight of 1406.73 g/mol. Its IUPAC name is 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one.

Molecular Properties

Compound Name3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
PubChem CID91546234
Molecular FormulaC78H68Cl3F13O3
Molecular Weight1406.73 g/mol
Exact Mass1404.40
IUPAC Name3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(Cl)cc(Cl)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(F)c(F)c(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C26H23Cl2F3O.C26H23ClF4O.C26H22F6O/c1-15(2)8-25(16(3)32)21-10-18(17-4-6-22(7-5-17)26(29,30)31)9-19(11-21)20-12-23(27)14-24(28)13-20;1-15(2)10-23(16(3)32)21-12-19(17-4-7-22(8-5-17)26(29,30)31)11-20(13-21)18-6-9-24(27)25(28)14-18;1-14(2)8-22(15(3)33)20-10-17(16-4-6-21(7-5-16)26(30,31)32)9-18(11-20)19-12-23(27)25(29)24(28)13-19/h4-7,9-15,25H,8H2,1-3H3;4-9,11-15,23H,10H2,1-3H3;4-7,9-14,22H,8H2,1-3H3
InChIKeyUVBWMSUXTSCENJ-UHFFFAOYSA-N
XLogP25.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001406.73
LogP ≤ 525.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one?
The IUPAC name of 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one (CID 91546234) is 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one.
What is the SMILES notation for 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one?
The canonical SMILES for 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one is CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(Cl)cc(Cl)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(F)c(F)c(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one?
The InChIKey is UVBWMSUXTSCENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3O.C26H23ClF4O.C26H22F6O/c1-15(2)8-25(16(3)32)21-10-18(17-4-6-22(7-5-17)26(29,30)31)9-19(11-21)20-12-23(27)14-24(28)13-20;1-15(2)10-23(16(3)32)21-12-19(17-4-7-22(8-5-17)26(29,30)31)11-20(13-21)18-6-9-24(27)25(28)14-18;1-14(2)8-22(15(3)33)20-10-17(16-4-6-21(7-5-16)26(30,31)32)9-18(11-20)19-12-23(27)25(29)24(28)13-19/h4-7,9-15,25H,8H2,1-3H3;4-9,11-15,23H,10H2,1-3H3;4-7,9-14,22H,8H2,1-3H3.
What are the key properties of 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one?
3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one has a molecular weight of 1406.73 g/mol, XLogP of 25.79, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one is sourced from PubChem (CID 91546234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).