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

C26H23F5O — CID 59004740

IUPAC3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C26H23F5O/c1-15(2)10-24(16(3)32)20-12-18(17-4-6-21(7-5-17)26(29,30)31)11-19(13-20)23-9-8-22(27)14-25(23)28/h4-9,11-15,24H,10H2,1-3H3
InChIKeyWVYUUEMEWOCRBI-UHFFFAOYSA-N
MW446.46 g/mol
LogP8.04
Rot. Bonds6

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

3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one (PubChem CID 59004740) has the molecular formula C26H23F5O and a molecular weight of 446.46 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
PubChem CID59004740
Molecular FormulaC26H23F5O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C26H23F5O/c1-15(2)10-24(16(3)32)20-12-18(17-4-6-21(7-5-17)26(29,30)31)11-19(13-20)23-9-8-22(27)14-25(23)28/h4-9,11-15,24H,10H2,1-3H3
InChIKeyWVYUUEMEWOCRBI-UHFFFAOYSA-N
XLogP8.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 58.04
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
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
(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
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one
CID 59004802
[2-[3-[(2,4-difluorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
CID 163451143
2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004816
2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271281
[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
CID 163515350
2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004792
2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
CID 45101330

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The IUPAC name of 3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one (CID 59004740) is 3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)-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(F)cc2F)c1.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The InChIKey is WVYUUEMEWOCRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5O/c1-15(2)10-24(16(3)32)20-12-18(17-4-6-21(7-5-17)26(29,30)31)11-19(13-20)23-9-8-22(27)14-25(23)28/h4-9,11-15,24H,10H2,1-3H3.
What are the key properties of 3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one has a molecular weight of 446.46 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one is sourced from PubChem (CID 59004740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).