1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one

C15H20FNO — CID 90608725

IUPAC1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO/c1-2-15(18)17-10-4-3-5-13(11-17)12-6-8-14(16)9-7-12/h6-9,13H,2-5,10-11H2,1H3
InChIKeyDDINCHAMMPXDHD-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.33
Rot. Bonds2

About 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one

1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one (PubChem CID 90608725) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
PubChem CID90608725
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO/c1-2-15(18)17-10-4-3-5-13(11-17)12-6-8-14(16)9-7-12/h6-9,13H,2-5,10-11H2,1H3
InChIKeyDDINCHAMMPXDHD-UHFFFAOYSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 121146306
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 90608788
1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
CID 121130947
[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 90608723
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
CID 99876618
1-[3-amino-4-(4-fluorophenyl)piperidin-1-yl]propan-1-one
CID 165441048
3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
CID 90608883
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one (CID 90608725) is 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one is CCC(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one?
The InChIKey is DDINCHAMMPXDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-2-15(18)17-10-4-3-5-13(11-17)12-6-8-14(16)9-7-12/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one?
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one has a molecular weight of 249.33 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 90608725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).