1-(5-tert-butyl-2-fluorophenyl)butan-1-one

C14H19FO — CID 83988546

IUPAC1-(5-tert-butyl-2-fluorophenyl)butan-1-one
SMILESCCCC(=O)c1cc(C(C)(C)C)ccc1F
InChIInChI=1S/C14H19FO/c1-5-6-13(16)11-9-10(14(2,3)4)7-8-12(11)15/h7-9H,5-6H2,1-4H3
InChIKeyISGBRJXRINXFSE-UHFFFAOYSA-N
MW222.30 g/mol
LogP4.11
Rot. Bonds3

About 1-(5-tert-butyl-2-fluorophenyl)butan-1-one

1-(5-tert-butyl-2-fluorophenyl)butan-1-one (PubChem CID 83988546) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-fluorophenyl)butan-1-one
PubChem CID83988546
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name1-(5-tert-butyl-2-fluorophenyl)butan-1-one
SMILESCCCC(=O)c1cc(C(C)(C)C)ccc1F
InChIInChI=1S/C14H19FO/c1-5-6-13(16)11-9-10(14(2,3)4)7-8-12(11)15/h7-9H,5-6H2,1-4H3
InChIKeyISGBRJXRINXFSE-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-fluorophenyl)butan-1-one?
The IUPAC name of 1-(5-tert-butyl-2-fluorophenyl)butan-1-one (CID 83988546) is 1-(5-tert-butyl-2-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-2-fluorophenyl)butan-1-one?
The canonical SMILES for 1-(5-tert-butyl-2-fluorophenyl)butan-1-one is CCCC(=O)c1cc(C(C)(C)C)ccc1F.
What is the InChIKey of 1-(5-tert-butyl-2-fluorophenyl)butan-1-one?
The InChIKey is ISGBRJXRINXFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO/c1-5-6-13(16)11-9-10(14(2,3)4)7-8-12(11)15/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-2-fluorophenyl)butan-1-one?
1-(5-tert-butyl-2-fluorophenyl)butan-1-one has a molecular weight of 222.30 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-fluorophenyl)butan-1-one is sourced from PubChem (CID 83988546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).