2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one

C18H26FNO — CID 106880847

IUPAC2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one
SMILESCc1cc(C)c(C(=O)C(C)(C)N2CCCCCC2)c(F)c1
InChIInChI=1S/C18H26FNO/c1-13-11-14(2)16(15(19)12-13)17(21)18(3,4)20-9-7-5-6-8-10-20/h11-12H,5-10H2,1-4H3
InChIKeyQCEWWCQFRNLDFL-UHFFFAOYSA-N
MW291.41 g/mol
LogP4.28
Rot. Bonds3

About 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one

2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one (PubChem CID 106880847) has the molecular formula C18H26FNO and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one
PubChem CID106880847
Molecular FormulaC18H26FNO
Molecular Weight291.41 g/mol
Exact Mass291.20
IUPAC Name2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one
SMILESCc1cc(C)c(C(=O)C(C)(C)N2CCCCCC2)c(F)c1
InChIInChI=1S/C18H26FNO/c1-13-11-14(2)16(15(19)12-13)17(21)18(3,4)20-9-7-5-6-8-10-20/h11-12H,5-10H2,1-4H3
InChIKeyQCEWWCQFRNLDFL-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-4,6-dimethylphenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 106883114
2,2-difluoro-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 130665453
2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one
CID 79704809
3-methyl-3-piperidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79051553
1-(2-fluoro-4,6-dimethylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 106880851
1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one
CID 106883231
1-(2,4-difluorophenyl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 79045460
3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79056346
2-(4-aminophenyl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one
CID 106883112
(1-aminocyclohexyl)-(2-fluoro-4,6-dimethylphenyl)methanone
CID 106882968
1-(2-fluoro-4,6-dimethylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 106880988
2-(aminomethyl)-2-ethyl-1-(2-fluoro-4,6-dimethylphenyl)butan-1-one
CID 106883129

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one?
The IUPAC name of 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one (CID 106880847) is 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one is Cc1cc(C)c(C(=O)C(C)(C)N2CCCCCC2)c(F)c1.
What is the InChIKey of 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one?
The InChIKey is QCEWWCQFRNLDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO/c1-13-11-14(2)16(15(19)12-13)17(21)18(3,4)20-9-7-5-6-8-10-20/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one?
2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one has a molecular weight of 291.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(2-fluoro-4,6-dimethylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 106880847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).