3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one

C28H23F9O — CID 59004721

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H23F9O/c1-15(2)8-25(16(3)38)21-10-18(17-4-6-22(7-5-17)26(29,30)31)9-19(11-21)20-12-23(27(32,33)34)14-24(13-20)28(35,36)37/h4-7,9-15,25H,8H2,1-3H3
InChIKeyHSSYKXYUVQAVMH-UHFFFAOYSA-N
MW546.47 g/mol
LogP9.80
Rot. Bonds6

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one

3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one (PubChem CID 59004721) has the molecular formula C28H23F9O and a molecular weight of 546.47 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
PubChem CID59004721
Molecular FormulaC28H23F9O
Molecular Weight546.47 g/mol
Exact Mass546.16
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H23F9O/c1-15(2)8-25(16(3)38)21-10-18(17-4-6-22(7-5-17)26(29,30)31)9-19(11-21)20-12-23(27(32,33)34)14-24(13-20)28(35,36)37/h4-7,9-15,25H,8H2,1-3H3
InChIKeyHSSYKXYUVQAVMH-UHFFFAOYSA-N
XLogP9.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
CID 59004784
(3R)-3-[3-(3,5-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3S)-3-[3-(3,5-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3S)-5-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 158391203
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004740
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one
CID 59004802
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
3-[3-[2-[3,5-bis(trifluoromethyl)phenyl]ethynyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[(E)-2-(4-methylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[(E)-2-(4-phenylphenyl)ethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]hexan-2-one
CID 90899691
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 59004790
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 76587707
2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004816

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one (CID 59004721) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one is CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The InChIKey is HSSYKXYUVQAVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9O/c1-15(2)8-25(16(3)38)21-10-18(17-4-6-22(7-5-17)26(29,30)31)9-19(11-21)20-12-23(27(32,33)34)14-24(13-20)28(35,36)37/h4-7,9-15,25H,8H2,1-3H3.
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one has a molecular weight of 546.47 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one is sourced from PubChem (CID 59004721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).