1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one

C17H24FNO — CID 90608728

IUPAC1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO/c1-17(2,3)16(20)19-11-5-4-6-14(12-19)13-7-9-15(18)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3
InChIKeyRQIQWYFLJGUBTG-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.97
Rot. Bonds1

About 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one

1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 90608728) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID90608728
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO/c1-17(2,3)16(20)19-11-5-4-6-14(12-19)13-7-9-15(18)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3
InChIKeyRQIQWYFLJGUBTG-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
[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
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
1-[3-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 137429583
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(furan-3-yl)methanone
CID 99883345
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99903015
(4R)-1-(4-fluorophenyl)-4-[(3S)-3-(4-fluorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
CID 99979673

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one (CID 90608728) is 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RQIQWYFLJGUBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO/c1-17(2,3)16(20)19-11-5-4-6-14(12-19)13-7-9-15(18)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3.
What are the key properties of 1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one?
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 277.38 g/mol, XLogP of 3.97, 1 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90608728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).