1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone

C14H17F3O — CID 166059963

IUPAC1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCC(C)c1cccc(C(=O)C(F)(F)F)c1C(C)C
InChIInChI=1S/C14H17F3O/c1-8(2)10-6-5-7-11(12(10)9(3)4)13(18)14(15,16)17/h5-9H,1-4H3
InChIKeyOZQWVSYZROCDGX-UHFFFAOYSA-N
MW258.28 g/mol
LogP4.68
Rot. Bonds3

About 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone

1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 166059963) has the molecular formula C14H17F3O and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone
PubChem CID166059963
Molecular FormulaC14H17F3O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCC(C)c1cccc(C(=O)C(F)(F)F)c1C(C)C
InChIInChI=1S/C14H17F3O/c1-8(2)10-6-5-7-11(12(10)9(3)4)13(18)14(15,16)17/h5-9H,1-4H3
InChIKeyOZQWVSYZROCDGX-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2,2,2-trifluoro-1-(2-hydroxyphenyl)ethanone
CID 2761164
N-hydroxy-2-propan-2-ylbenzamide
CID 147875920
sulfuryl dichloride;1,2,3-tri(propan-2-yl)benzene
CID 22723821
2-[2,3-di(propan-2-yl)phenyl]-2-methylpropanal
CID 87916121
N,2-di(propan-2-yl)benzamide
CID 14972595
bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene
CID 66794304
1-tert-butyl-2,3-di(propan-2-yl)benzene
CID 58827360
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
1,2-di(propan-2-yl)-3-propylbenzene;hydrogen peroxide
CID 172751409
N-[2,6-di(propan-2-yl)phenyl]-2-hydroxybenzamide
CID 121296745
1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone (CID 166059963) is 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone is CC(C)c1cccc(C(=O)C(F)(F)F)c1C(C)C.
What is the InChIKey of 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is OZQWVSYZROCDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O/c1-8(2)10-6-5-7-11(12(10)9(3)4)13(18)14(15,16)17/h5-9H,1-4H3.
What are the key properties of 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone?
1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 258.28 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-di(propan-2-yl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 166059963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).