1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone

C21H23F3O — CID 173247455

IUPAC1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)c1cc(C(=O)Cc2ccccc2C(F)(F)F)cc(C(C)C)c1
InChIInChI=1S/C21H23F3O/c1-13(2)16-9-17(14(3)4)11-18(10-16)20(25)12-15-7-5-6-8-19(15)21(22,23)24/h5-11,13-14H,12H2,1-4H3
InChIKeyCOUUWTYYWOBUHX-UHFFFAOYSA-N
MW348.41 g/mol
LogP6.38
Rot. Bonds5

About 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 173247455) has the molecular formula C21H23F3O and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID173247455
Molecular FormulaC21H23F3O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)c1cc(C(=O)Cc2ccccc2C(F)(F)F)cc(C(C)C)c1
InChIInChI=1S/C21H23F3O/c1-13(2)16-9-17(14(3)4)11-18(10-16)20(25)12-15-7-5-6-8-19(15)21(22,23)24/h5-11,13-14H,12H2,1-4H3
InChIKeyCOUUWTYYWOBUHX-UHFFFAOYSA-N
XLogP6.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
1-[2-(trifluoromethyl)phenyl]butane-2,3-diol
CID 175401448
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
1-(3,5-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 71137112
2-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 10498178
2-ethyl-4-propan-2-yl-1-(trifluoromethyl)benzene
CID 156849362
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 82364502
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 51690870
2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 107028778

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 173247455) is 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone is CC(C)c1cc(C(=O)Cc2ccccc2C(F)(F)F)cc(C(C)C)c1.
What is the InChIKey of 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is COUUWTYYWOBUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O/c1-13(2)16-9-17(14(3)4)11-18(10-16)20(25)12-15-7-5-6-8-19(15)21(22,23)24/h5-11,13-14H,12H2,1-4H3.
What are the key properties of 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 348.41 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 173247455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).