1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone

C18H18F2O — CID 118329320

IUPAC1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2F)c(F)c(C(C)(C)C)c1
InChIInChI=1S/C18H18F2O/c1-11(21)12-9-14(13-7-5-6-8-16(13)19)17(20)15(10-12)18(2,3)4/h5-10H,1-4H3
InChIKeyATNCHUFQZOKWGS-UHFFFAOYSA-N
MW288.34 g/mol
LogP5.13
Rot. Bonds2

About 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone

1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone (PubChem CID 118329320) has the molecular formula C18H18F2O and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone
PubChem CID118329320
Molecular FormulaC18H18F2O
Molecular Weight288.34 g/mol
Exact Mass288.13
IUPAC Name1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2F)c(F)c(C(C)(C)C)c1
InChIInChI=1S/C18H18F2O/c1-11(21)12-9-14(13-7-5-6-8-16(13)19)17(20)15(10-12)18(2,3)4/h5-10H,1-4H3
InChIKeyATNCHUFQZOKWGS-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.34
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone?
The IUPAC name of 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone (CID 118329320) is 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone?
The canonical SMILES for 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone is CC(=O)c1cc(-c2ccccc2F)c(F)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone?
The InChIKey is ATNCHUFQZOKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O/c1-11(21)12-9-14(13-7-5-6-8-16(13)19)17(20)15(10-12)18(2,3)4/h5-10H,1-4H3.
What are the key properties of 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone?
1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone has a molecular weight of 288.34 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone is sourced from PubChem (CID 118329320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).