3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one

C114H115ClF16O4 — CID 90719871

IUPAC3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(CCc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(C)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H28F6O.C29H31F3O.C28H28ClF3O.C28H28F4O/c1-18(2)14-27(19(3)36)24-16-21(5-4-20-6-10-25(11-7-20)28(30,31)32)15-23(17-24)22-8-12-26(13-9-22)29(33,34)35;1-19(2)15-28(21(4)33)26-17-23(10-9-22-7-5-20(3)6-8-22)16-25(18-26)24-11-13-27(14-12-24)29(30,31)32;2*1-18(2)14-27(19(3)33)24-16-21(5-4-20-6-12-26(29)13-7-20)15-23(17-24)22-8-10-25(11-9-22)28(30,31)32/h6-13,15-18,27H,4-5,14H2,1-3H3;5-8,11-14,16-19,28H,9-10,15H2,1-4H3;2*6-13,15-18,27H,4-5,14H2,1-3H3
InChIKeyQFEGZYMHTTUGBV-UHFFFAOYSA-N
MW1888.59 g/mol
LogP33.62
Rot. Bonds32

About 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one

3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one (PubChem CID 90719871) has the molecular formula C114H115ClF16O4 and a molecular weight of 1888.59 g/mol. Its IUPAC name is 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one.

Molecular Properties

Compound Name3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one
PubChem CID90719871
Molecular FormulaC114H115ClF16O4
Molecular Weight1888.59 g/mol
Exact Mass1886.82
IUPAC Name3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(CCc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(C)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H28F6O.C29H31F3O.C28H28ClF3O.C28H28F4O/c1-18(2)14-27(19(3)36)24-16-21(5-4-20-6-10-25(11-7-20)28(30,31)32)15-23(17-24)22-8-12-26(13-9-22)29(33,34)35;1-19(2)15-28(21(4)33)26-17-23(10-9-22-7-5-20(3)6-8-22)16-25(18-26)24-11-13-27(14-12-24)29(30,31)32;2*1-18(2)14-27(19(3)33)24-16-21(5-4-20-6-12-26(29)13-7-20)15-23(17-24)22-8-10-25(11-9-22)28(30,31)32/h6-13,15-18,27H,4-5,14H2,1-3H3;5-8,11-14,16-19,28H,9-10,15H2,1-4H3;2*6-13,15-18,27H,4-5,14H2,1-3H3
InChIKeyQFEGZYMHTTUGBV-UHFFFAOYSA-N
XLogP33.62
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001888.59
LogP ≤ 533.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one?
The IUPAC name of 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one (CID 90719871) is 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one.
What is the SMILES notation for 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one?
The canonical SMILES for 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one is CC(=O)C(CC(C)C)c1cc(CCc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(C)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(Cl)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)C(CC(C)C)c1cc(CCc2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one?
The InChIKey is QFEGZYMHTTUGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6O.C29H31F3O.C28H28ClF3O.C28H28F4O/c1-18(2)14-27(19(3)36)24-16-21(5-4-20-6-10-25(11-7-20)28(30,31)32)15-23(17-24)22-8-12-26(13-9-22)29(33,34)35;1-19(2)15-28(21(4)33)26-17-23(10-9-22-7-5-20(3)6-8-22)16-25(18-26)24-11-13-27(14-12-24)29(30,31)32;2*1-18(2)14-27(19(3)33)24-16-21(5-4-20-6-12-26(29)13-7-20)15-23(17-24)22-8-10-25(11-9-22)28(30,31)32/h6-13,15-18,27H,4-5,14H2,1-3H3;5-8,11-14,16-19,28H,9-10,15H2,1-4H3;2*6-13,15-18,27H,4-5,14H2,1-3H3.
What are the key properties of 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one?
3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one has a molecular weight of 1888.59 g/mol, XLogP of 33.62, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[2-(4-methylphenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]hexan-2-one is sourced from PubChem (CID 90719871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).