3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one

C104H95ClF16O4 — CID 159977854

IUPAC3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2F)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23ClF4O.3C26H24F4O/c1-15(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;1-16(2)12-25(17(3)31)22-14-20(18-4-8-23(9-5-18)26(28,29)30)13-21(15-22)19-6-10-24(27)11-7-19;1-16(2)11-25(17(3)31)22-13-20(18-7-9-23(10-8-18)26(28,29)30)12-21(14-22)19-5-4-6-24(27)15-19;1-16(2)12-24(17(3)31)21-14-19(18-8-10-22(11-9-18)26(28,29)30)13-20(15-21)23-6-4-5-7-25(23)27/h4-9,11-15,23H,10H2,1-3H3;4-11,13-16,25H,12H2,1-3H3;4-10,12-16,25H,11H2,1-3H3;4-11,13-16,24H,12H2,1-3H3
InChIKeyOFJOYKBVYLRIEB-UHFFFAOYSA-N
MW1748.32 g/mol
LogP32.24
Rot. Bonds24

About 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one

3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one (PubChem CID 159977854) has the molecular formula C104H95ClF16O4 and a molecular weight of 1748.32 g/mol. Its IUPAC name is 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
PubChem CID159977854
Molecular FormulaC104H95ClF16O4
Molecular Weight1748.32 g/mol
Exact Mass1746.67
IUPAC Name3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2F)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23ClF4O.3C26H24F4O/c1-15(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;1-16(2)12-25(17(3)31)22-14-20(18-4-8-23(9-5-18)26(28,29)30)13-21(15-22)19-6-10-24(27)11-7-19;1-16(2)11-25(17(3)31)22-13-20(18-7-9-23(10-8-18)26(28,29)30)12-21(14-22)19-5-4-6-24(27)15-19;1-16(2)12-24(17(3)31)21-14-19(18-8-10-22(11-9-18)26(28,29)30)13-20(15-21)23-6-4-5-7-25(23)27/h4-9,11-15,23H,10H2,1-3H3;4-11,13-16,25H,12H2,1-3H3;4-10,12-16,25H,11H2,1-3H3;4-11,13-16,24H,12H2,1-3H3
InChIKeyOFJOYKBVYLRIEB-UHFFFAOYSA-N
XLogP32.24
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001748.32
LogP ≤ 532.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-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-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The IUPAC name of 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one (CID 159977854) is 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-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-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The canonical SMILES for 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one is CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)c(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2F)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The InChIKey is OFJOYKBVYLRIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4O.3C26H24F4O/c1-15(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;1-16(2)12-25(17(3)31)22-14-20(18-4-8-23(9-5-18)26(28,29)30)13-21(15-22)19-6-10-24(27)11-7-19;1-16(2)11-25(17(3)31)22-13-20(18-7-9-23(10-8-18)26(28,29)30)12-21(14-22)19-5-4-6-24(27)15-19;1-16(2)12-24(17(3)31)21-14-19(18-8-10-22(11-9-18)26(28,29)30)13-20(15-21)23-6-4-5-7-25(23)27/h4-9,11-15,23H,10H2,1-3H3;4-11,13-16,25H,12H2,1-3H3;4-10,12-16,25H,11H2,1-3H3;4-11,13-16,24H,12H2,1-3H3.
What are the key properties of 3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
3-[3-(4-chloro-3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one has a molecular weight of 1748.32 g/mol, XLogP of 32.24, 24 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one is sourced from PubChem (CID 159977854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).