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

C15H19ClFNO — CID 90608743

IUPAC3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C15H19ClFNO/c16-9-8-15(19)18-10-2-1-3-13(11-18)12-4-6-14(17)7-5-12/h4-7,13H,1-3,8-11H2
InChIKeyAWOVICFDZPXZJL-UHFFFAOYSA-N
MW283.77 g/mol
LogP3.55
Rot. Bonds3

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

3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one (PubChem CID 90608743) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
PubChem CID90608743
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC Name3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C15H19ClFNO/c16-9-8-15(19)18-10-2-1-3-13(11-18)12-4-6-14(17)7-5-12/h4-7,13H,1-3,8-11H2
InChIKeyAWOVICFDZPXZJL-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 121146306
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
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 90608788
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
CID 99876618
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
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 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one (CID 90608743) is 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one is O=C(CCCl)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one?
The InChIKey is AWOVICFDZPXZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO/c16-9-8-15(19)18-10-2-1-3-13(11-18)12-4-6-14(17)7-5-12/h4-7,13H,1-3,8-11H2.
What are the key properties of 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one?
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one has a molecular weight of 283.77 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 90608743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).