3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one

C20H29F3O3S — CID 58144481

IUPAC3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCC(CCS(=O)(=O)C(C)C)C(C)C(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3O3S/c1-13(2)27(25,26)11-10-14(3)15(4)16(5)19(24)12-17-6-8-18(9-7-17)20(21,22)23/h6-9,13-16H,10-12H2,1-5H3
InChIKeyLKTRHKFKIFGNGR-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.94
Rot. Bonds9

About 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one

3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one (PubChem CID 58144481) has the molecular formula C20H29F3O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one.

Molecular Properties

Compound Name3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
PubChem CID58144481
Molecular FormulaC20H29F3O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCC(CCS(=O)(=O)C(C)C)C(C)C(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3O3S/c1-13(2)27(25,26)11-10-14(3)15(4)16(5)19(24)12-17-6-8-18(9-7-17)20(21,22)23/h6-9,13-16H,10-12H2,1-5H3
InChIKeyLKTRHKFKIFGNGR-UHFFFAOYSA-N
XLogP4.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 114965023
N-(2-chloropropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 113271516
1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene
CID 95322532
N-(2-bromopropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114308761
N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114310617
2-[(2-propan-2-ylsulfonylacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197195
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 79202389
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
N-(3-aminobutyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119497448

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The IUPAC name of 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one (CID 58144481) is 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one.
What is the SMILES notation for 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The canonical SMILES for 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one is CC(CCS(=O)(=O)C(C)C)C(C)C(C)C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The InChIKey is LKTRHKFKIFGNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O3S/c1-13(2)27(25,26)11-10-14(3)15(4)16(5)19(24)12-17-6-8-18(9-7-17)20(21,22)23/h6-9,13-16H,10-12H2,1-5H3.
What are the key properties of 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one has a molecular weight of 406.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-7-propan-2-ylsulfonyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one is sourced from PubChem (CID 58144481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).