1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one

C16H20FNO2 — CID 65284577

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO2/c1-16(2)8-7-15(20)18(10-9-16)11-14(19)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyQRTAPUACUCYJAG-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.05
Rot. Bonds3

About 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one

1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one (PubChem CID 65284577) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
PubChem CID65284577
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO2/c1-16(2)8-7-15(20)18(10-9-16)11-14(19)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyQRTAPUACUCYJAG-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284383
1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284721
1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperidin-2-one
CID 62024658
1-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
CID 143425472
4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
CID 77064595
1-(4-fluorophenyl)-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethanone
CID 102744717
4-tert-butyl-1-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 104512255
1-[2-(3,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018275
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 55136659
1-(4-fluorophenyl)-2-(1-methylcyclopropyl)ethanone
CID 130987809
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
3-[2-(4-fluorophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 55027475

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one (CID 65284577) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one is CC1(C)CCC(=O)N(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The InChIKey is QRTAPUACUCYJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-16(2)8-7-15(20)18(10-9-16)11-14(19)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one has a molecular weight of 277.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 65284577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).