4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one

C18H23FO2 — CID 83290485

IUPAC4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H23FO2/c1-18(2,3)14-6-9-16(20)13(10-14)11-17(21)12-4-7-15(19)8-5-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3
InChIKeySWYIVPYMTHOHRT-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.43
Rot. Bonds3

About 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one

4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one (PubChem CID 83290485) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one
PubChem CID83290485
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H23FO2/c1-18(2,3)14-6-9-16(20)13(10-14)11-17(21)12-4-7-15(19)8-5-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3
InChIKeySWYIVPYMTHOHRT-UHFFFAOYSA-N
XLogP4.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclopentan-1-one
CID 97032971
3-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-one
CID 145128278
(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]cycloheptan-1-one
CID 97032911
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one
CID 114930703
4-tert-butyl-1-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 104512255
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-fluorophenyl)ethanone
CID 116588289
(4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylcyclopent-2-en-1-one
CID 101184274
2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one
CID 106264594
2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
CID 55186721
2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one
CID 17380236
2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
CID 144805650

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one (CID 83290485) is 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one?
The InChIKey is SWYIVPYMTHOHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO2/c1-18(2,3)14-6-9-16(20)13(10-14)11-17(21)12-4-7-15(19)8-5-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one?
4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one has a molecular weight of 290.38 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one is sourced from PubChem (CID 83290485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).