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

C16H19F2NO2 — CID 65284383

IUPAC1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(CC(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H19F2NO2/c1-16(2)6-5-15(21)19(8-7-16)10-14(20)12-9-11(17)3-4-13(12)18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyNEHDHNKTMIKTIB-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.19
Rot. Bonds3

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

1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one (PubChem CID 65284383) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
PubChem CID65284383
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(CC(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H19F2NO2/c1-16(2)6-5-15(21)19(8-7-16)10-14(20)12-9-11(17)3-4-13(12)18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyNEHDHNKTMIKTIB-UHFFFAOYSA-N
XLogP3.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284577
1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284721
1-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 43219785
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
1-(2,5-difluorophenyl)-2-(3,3-dimethylmorpholin-4-yl)ethanone
CID 61432852
2-(4-aminopiperidin-1-yl)-1-(2,5-difluorophenyl)ethanone
CID 62029769
1-(2,5-difluorophenyl)-2-morpholin-4-ylethanone
CID 43219461
1-(2,5-difluorophenyl)-2-thiomorpholin-4-ylethanone
CID 62053520
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 43228979
4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
CID 77064595
1-(2,5-difluorophenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960397
1-(2,5-difluorophenyl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43219345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one (CID 65284383) is 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one is CC1(C)CCC(=O)N(CC(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The InChIKey is NEHDHNKTMIKTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-16(2)6-5-15(21)19(8-7-16)10-14(20)12-9-11(17)3-4-13(12)18/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one has a molecular weight of 295.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 65284383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).